JAZL/ChemGist-CHON huggingface dataset:
Compound: 1-(4-Methoxyphenyl)piperazine
SMILES: O(c1ccc(N2CCNCC2)cc1)C
InChIKey: MRDGZSKYFPGAKP-UHFFFAOYSA-N
Synonyms: 1-(4-Methoxyphenyl)piperazine, 38212-30-5, N-(p-methoxyphenyl)piperazine, P385M92GYG, J231.894F, DTXSID30191591, RefChem:828535, DTXCID70114082, 253-829-7, n-(4-methoxyphenyl)piperazine, MFCD00040736, Piperazine, 1-(4-methoxyphenyl)-, 1-(4-methoxyphenyl)-piperazine, 4-methoxyphenylpiperazine, UNII-P385M92GYG, EINECS 253-829-7, Posaconazole Impurity MPPA, CHEMBL59517, 1-(4-Methoxy-phenyl)-piperazine, PARA-METHOXYPHENYLPIPERAZINE, 1-(4-Anisyl)piperazine, MEOPP, 4-(4-methoxyphenyl)piperazine, 1-(4-Methoxyphenyl-Piperazine), pMeOPP, PARAPERAZINE, 4-Methoxyphenypiperazine, 4-MeOPP, 4-methoxy phenylpiperazine, 4-methoxyphenyl piperazine, 4-(piperazin-1-yl)anisole, 4-MPP, Oprea1_137034, Oprea1_331497, SCHEMBL218541, SCHEMBL234280, 1-methoxy-4-piperazinylbenzene, 4-methoxy-1-piperazinylbenzene, 1-(4-metoxyphenyl)-piperazine, SCHEMBL2107593, SCHEMBL2410870, SCHEMBL2410875, 1-(P-ANISYL)PIPERAZINE, N-(4-methoxyphenyl)-piperazine, 4 -(4-methoxyphenyl)piperazine, AC-573, BDBM50001913, SBB027317, STK397317, 1-(4-Methoxyphenyl)piperazine, 97%, AKOS000101163, LF-0567, N-(p-Methoxyphenyl)piperazine (pMeOPP), FM137378, PD047414, SY002316, DB-024590, NS00003270, ST45029700, Q7133617, F2190-0350
Theoretical properties:
molecular_formula: C11H16N2O
molecular_weight: 192.26 g/mol
exact_mass: 192.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 24.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: para-Methoxyphenylpiperazine (pMeOPP), also known as 4-methoxyphenylpiperazine (4-MeOPP), is a substituted piperazine derivative with stimulant effects which has been sold as an ingredient in "Party pills", initially in New Zealand and subsequently in other countries around the world.
Compound: Befuraline
SMILES: O=C(N1CCN(Cc2ccccc2)CC1)c3oc4ccccc4c3
InChIKey: SRIJFPBZWUFLFD-UHFFFAOYSA-N
Synonyms: Befuraline, 41717-30-0, Befuralina, Befuralinum, 787AQ35GHR, DTXSID2046206, DTXCID0026206, RefChem:116876, N-benzo(b)furan-2-ylcarbonyl-N'-benzylpiperazine.HCl, Befuraline [INN], 1-benzofuran-2-yl-(4-benzylpiperazin-1-yl)methanone, 1-(2-Benzofuranylcarbonyl)-4-benzylpiperazine, 1-(1-benzofuran-2-carbonyl)-4-benzylpiperazine, NCGC00160526-01, NSC312899, Befuralinum [INN-Latin], Befuralina [INN-Spanish], UNII-787AQ35GHR, MLS006011484, SCHEMBL499156, CHEMBL1076256, SCHEMBL30036410, SRIJFPBZWUFLFD-UHFFFAOYSA-N, Tox21_111873, EBC-07063, AKOS015969748, SMR004703268, CAS-41717-30-0, EN300-6492975, 1-(1-Benzofuran-2-ylcarbonyl)-4-benzylpiperazine, benzofuran-2-yl(4-benzylpiperazin-1-yl)methanone, benzofuran-2-yl-(4-benzylpiperazin-1-yl)methanone, Q4880386, (1-Benzofuran-2-yl)(4-benzylpiperazin-1-yl)methanone, BRD-K99077012-001-01-9, N-Benzo(b)furan-2-ylcarbonyl-N'-benzylpiperazine hydrochloride
Theoretical properties:
molecular_formula: C20H20N2O2
molecular_weight: 320.4 g/mol
exact_mass: 320.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 36.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BEFURALINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Befuraline (DIV-154) is a psychoactive drug and member of the piperazine chemical class which was developed in Germany in the 1970s. Befuraline has stimulant and antidepressant effects and has seen some use in Germany and France, although it has never become widely used. Befuraline's active metabolite benzylpiperazine is likely to contribute to its effects.
Compound: Piberaline
SMILES: O=C(N1CCN(Cc2ccccc2)CC1)c3ncccc3
InChIKey: TZFUBYYADABEAV-UHFFFAOYSA-N
Synonyms: Piberaline, Piberalina, Piberaline [INN], Piberalinum, 1-Benzyl-4-picolinoylpiperazine, Piberalina [INN-Spanish], Piberalina [Spanish], Piberalinum [INN-Latin], UNII-8M09P36809, PIBERALINE [MI], Egyt 475, 1-Benzyl-4-(2'-pyridinecarbonyl)piperazine, 8M09P36809, DTXSID40192751, Piberalinum (INN-Latin), Piberalina (INN-Spanish), Piperazine, 1-(phenylmethyl)-4-(2-pyridinylcarbonyl)-, RefChem:174122, DTXCID80115242, Trelibet, 39640-15-8, (4-benzylpiperazin-1-yl)-pyridin-2-ylmethanone, 1-benzyl-4-(2'-pyridylcarbonyl)piperazine, EGYT-475, 1-benzyl-4-(pyridine-2-carbonyl)piperazine, SCHEMBL49391, CHEMBL2105223, CHEBI:135167, AKOS017051675, EBC-332090, NS00125563, (4-benzylpiperazin-1-yl)(pyridin-2-yl)methanone, Q7190435, Z27763796
Theoretical properties:
molecular_formula: C17H19N3O
molecular_weight: 281.35 g/mol
exact_mass: 281.152812238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 36.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Piberaline is a pyridinemonocarboxylic acid and an aromatic carboxylic acid.
chembl: PIBERALINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piberaline (EGYT-475; Trelibet) is a psychoactive drug and member of the piperazine chemical class which was developed in the 1980s. It has stimulant and antidepressant effects which are thought to be due largely to its active metabolite benzylpiperazine. It was studied to a limited extent in Hungary and Spain, but was not widely accepted and does not seem to be in current use, although a closely related drug befuraline with similar effects has been slightly more successful.
Compound: Nicomorphine
SMILES: O=C(Oc1c2O[C@H]3[C@@H](OC(=O)c4cnccc4)C=C[C@@H]5[C@]63c2c(C[C@H]5N(C)CC6)cc1)c7cnccc7
InChIKey: HNDXBGYRMHRUFN-CIVUWBIHSA-N
Synonyms: Nicomorphine, Nicomorfina, 3,6-Dinicotinoylmorphine, Morphine dinicotinate, 639-48-5, Nicomorphinum, DEA No. 9312, MORPHINE DINICOTINATE ESTER, Y95FRL95FW, Morphine dinicotinate (ester), IDS-NN-003, DTXSID00213517, bis(nicotinyl)morphine, RefChem:165718, DTXCID30136008, N02AA04, (1S,5R,13R,14S,17R)-4-methyl-14-(pyridine-3-carbonyloxy)-12-oxa-4-azapentacyclo(9.6.1.0^(1,13).0^(5,17).0^(7,18))octadeca-7(18),8,10,15-tetraen-10-yl pyridine-3-carboxylate, 211-357-9, Nicomorphine (INN), Di-O-nicotinoylmorphine, NICOMORPHINE [INN], Morphine diester with nicotinic acid, Nicomorfina [DCIT], UNII-Y95FRL95FW, Nicomorphinum [INN-Latin], Morphine ester with nicotinic acid, Nicomorphine [INN:BAN:DCF], Di-nicotinsaeureester von morphin, EINECS 211-357-9, Nicotinic acid diester with morphine, NICOMORPHINE [MI], SCHEMBL26237, NICOMORPHINE [WHO-DD], CHEMBL2106851, SCHEMBL29349768, SCHEMBL29408441, CHEBI:135797, HNDXBGYRMHRUFN-CIVUWBIHSA-N, 4,5-Eposy-N-methyl-7-morphinen-3,6alpha-diyl bis(nicotinat), Nicomorphine (1mg/mL in Methanol), 4,5alpha-Epoxy-17-methyl-7-methyl-7-morphinen-3,6-diyldinicotinat, DB13454, Morphinan-3,6alpha-diol, 7,8-didehydro-4,5alpha-epoxy-17-methyl-, dinicotinate (ester), [(4R,4aR,7S,7aR,12bS)-3-methyl-9-(pyridine-3-carbonyloxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate, NS00007674, D07285, Q7030497, 17-Methyl-5alpha,6alpha-7,8-didehydro-4,5-epoxymorphinan-3,6-diyl dipyridine-3-carboxylate, MORPHINAN-3,6-DIOL, 7,8-DIDEHYDRO-4,5-EPOXY-17-METHYL- (5.ALPHA.,6.ALPHA.)-, 3,6-DI-3-PYRIDINECARBOXYLATE, Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-(5alpha,6alpha)-, di-3-pyridinecarboxylate (ester)
Theoretical properties:
molecular_formula: C29H25N3O5
molecular_weight: 495.5 g/mol
exact_mass: 495.17942091 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 37
topological_polar_surface_area: 90.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nicomorphine is a morphinane alkaloid.
chembl: NICOMORPHINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nicomorphine (Vilan, Subellan, Gevilan, MorZet) is the 3,6-dinicotinate ester of morphine. It is a strong opioid agonist analgesic two to three times as potent as morphine with a side effect profile similar to that of dihydromorphine, morphine, and diamorphine.
Nicomorphine was first synthesized in 1904 and was patented as Vilan by Lannacher Heilmittel G.m.b.H. of Austria in 1957.
Compound: Nicodicodine
SMILES: O=C(O[C@@H]1[C@@H]2Oc3c(OC)ccc4c3[C@]25[C@H]([C@H](N(C)CC5)C4)CC1)c6cnccc6
InChIKey: GTGRMWCOZHEYRL-MJFIPZRTSA-N
Synonyms: Nicodicodine, Nicodicodina, Nicodicodinum, 6-Nicotinoyl dihydrocodeine, Nicodicodina [DCIT], Nicodicodinum [INN-Latin], UNII-04G0T06UGT, Codeine, dihydro-, nicotinate, Nicodicodine [INN:BAN:DCF], 04G0T06UGT, Dihydrocodein-nicotinat (ester), IDS-NN-002(SECT.2), EINECS 212-365-5, NICODICODINE [INN], DTXSID40230642, 4,5alpha-Epoxy-3-methoxy-17-methyl-6alpha-morphinanylnicotinat, Nicotinsaeure-(4,5-epoxy-3-methoxy-17-methyl-morphinan-6-yl)-ester, Dihydrocodeine 6-nicotinate, Nicodicodinum (INN-Latin), MORPHINAN-6-OL, 4,5-EPOXY-3-METHOXY-17-METHYL-, 9-(3-PYRIDINECARBOXYLATE), (5.ALPHA.,6.ALPHA.)-, Codeine, dihydro-, nicotinate (ester), Morphinan-6.alpha.-ol, 4,5.alpha.-epoxy-3-methoxy-17-methyl-, nicotinate (ester), RefChem:165710, DTXCID70153133, Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate, (5.alpha.,6.alpha.)-, Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate, (5alpha,6alpha)-, Morphinan-6alpha-ol, 4,5alpha-epoxy-3-methoxy-17-methyl-, nicotinate (ester), 212-365-5, Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate (ester), (5alpha,6alpha)-, MORPHINAN-6-OL, 4,5-EPOXY-3-METHOXY-17-METHYL-, 9-(3-PYRIDINECARBOXYLATE), (5ALPHA,6ALPHA)-, GTGRMWCOZHEYRL-UHFFFAOYSA-N, Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate (ester), (5.alpha.,6.alpha.)-, 808-24-2, Nicodicodin, SCHEMBL160161, CHEMBL2104623, GTGRMWCOZHEYRL-MJFIPZRTSA-N, NS00038088, Q7028925, 3-Methoxy-17-methyl-5alpha-4,5-epoxymorphinan-6alpha-yl pyridine-3-carboxylate, Nicodicodine; Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, 9-(3-pyridinecarboxylate), (5a,6a)-; Codeine, dihydro-, nicotinate (6CI,7CI); Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, 3-pyridinecarboxylate (ester), (5a,6a)- (9CI); Morphinan-6a-ol, 4,5a-epoxy-3-meth
Theoretical properties:
molecular_formula: C24H26N2O4
molecular_weight: 406.5 g/mol
exact_mass: 406.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 60.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NICODICODINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nicodicodine is an opioid developed as a cough suppressant and analgesic. Synthesized in 1904, it is not commonly used, but has activity similar to other opioids. Nicodicodine is metabolised in the liver by demethylation to produce 6-nicotinoyldihydromorphine, and subsequently further metabolised to dihydromorphine. Since the final active metabolite is the slightly stronger opiate dihydromorphine rather than morphine, nicodicodine can be expected to be marginally more potent and longer acting than nicocodeine. Side effects are similar to those of other opioids and include itching, nausea and respiratory depression.
Compound: SCHEMBL247357
SMILES: O=C(c1c(O)c2O[C@H]3[C@@H](O)C=C[C@@H]4[C@]53c2c(c1C(=O)CC)C[C@H]4N(C)CC5)CC
InChIKey: KDFWILUISXRMIK-LISRSHBKSA-N
Synonyms: SCHEMBL247357
Theoretical properties:
molecular_formula: C23H27NO5
molecular_weight: 397.5 g/mol
exact_mass: 397.18892296 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 87.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: PROPIONIC ANHYDRIDE
SMILES: O=C(OC(=O)CC)CC
InChIKey: WYVAMUWZEOHJOQ-UHFFFAOYSA-N
Synonyms: PROPIONIC ANHYDRIDE, 123-62-6, Propanoic anhydride, Propanoic acid, anhydride, Propionic acid anhydride, Propionyl oxide, Methylacetic anhydride, Anhydrid kyseliny propionove, propanoic acid anhydride, E3A2VV18E6, DTXSID1027007, DTXCID507007, RefChem:869661, 204-638-2, propanoyl propanoate, Propanoic acid, 1,1'-anhydride, MFCD00009303, Caswell No. 708, proprionic anhydride, HSDB 1215, Anhydrid kyseliny propionove [Czech], EINECS 204-638-2, UN2496, EPA Pesticide Chemical Code 077704, BRN 0507066, UNII-E3A2VV18E6, AI3-26975, (EtCO)2O, Propionic anhydride, 97%, EC 204-638-2, SCHEMBL9276, 4-02-00-00722 (Beilstein Handbook Reference), Propionic anhydride, >=99%, PROPANOIC ACID,ANHYDRIDE, SCHEMBL1727928, SCHEMBL1727930, C2H5C(O)OC(O)C2H5, CHEMBL3186472, PROPIONIC ANHYDRIDE [MI], PROPIONIC ANHYDRIDE [HSDB], VJB47131, Tox21_201029, SBB060267, STL356492, AKOS015918323, FP34614, UN 2496, NCGC00248900-01, NCGC00258582-01, CAS-123-62-6, LS-13154, DB-041737, NS00005368, P0513, Propionic anhydride [UN2496]  [Corrosive], ST51046486, Propionic anhydride, purum, >=96.0% (NT), F097653, Q418066, F0001-0368, InChI=1/C6H10O3/c1-3-5(7)9-6(8)4-2/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C6H10O3
molecular_weight: 130.14 g/mol
exact_mass: 130.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Very rancid odor
boiling_point: 336 °F at 760 mmHg (USCG, 1999)
melting_point: -45 °F (USCG, 1999)
density: 1.01 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: Decomposed by water; soluble in methanol, ethanol, ether and chloroform
flash_point: 145 °F (USCG, 1999)
vapor_pressure: 1.36 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propionic anhydride is an organic compound with the formula (CH3CH2CO)2O. This simple acid anhydride is a colourless liquid.  It is a widely used reagent in organic synthesis as well as for producing specialty derivatives of cellulose.
Compound: acetylmorphone
SMILES: O=C1[C@@H]2Oc3c(OC(=O)C)ccc4c3[C@]25[C@H]([C@H](N(C)CC5)C4)CC1
InChIKey: QVIUKMVKLLVCDU-ATNYCFDYSA-N
Synonyms: acetylmorphone, 14696-22-1, NBH9NY8MAD, SCHEMBL159247, DTXSID801018232, NS00114018, 17-Methyl-6-oxo-5alpha-4,5-epoxymorphinan-3-yl acetate, (5alpha)-3-(Acetyloxy)-4,5-epoxy-17-methylmorphinan-6-one, MORPHINAN-6-ONE, 4,5.ALPHA.-EPOXY-3-HYDROXY-17-METHYL-, ACETATE (ESTER), [(4R,4aR,7aR,12bS)-3-Methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Acetylmorphone (dihydromorphinone acetate) is an opiate analogue that is an acetylated derivative of hydromorphone which was developed in the early 1900s as a potential cough suppressant and analgesic. It is prepared by the acetylation of hydromorphone using either acetyl chloride or acetic anhydride. It was banned internationally in 1930 by the Health Committee of the League of Nations, in order to prevent its sale as an analogue of heroin.
Acetylmorphone is not currently used in medicine, but may have a higher bioavailability than hydromorphone due to its greater lipid solubility, and hence is likely to be more potent than the parent drug, although probably slower acting due to the requirement for deacetylation to the active metabolite hydromorphone. It can be expected to have similar side effects to other opiates, which would include itching, nausea and respiratory depression.
Compound: 6-acetamido-2-aminohexanoic acid
SMILES: O=C(O)C(N)CCCCNC(=O)C
InChIKey: DTERQYGMUDWYAZ-UHFFFAOYSA-N
Synonyms: 6-acetamido-2-aminohexanoic acid, RefChem:1073761, 6-acetamido-2-azaniumylhexanoate, 1071-49-4, 2-amino-6-acetamidohexanoic acid, H-DL-Lys(Ac)-OH, Ne-Acetyl-D-lysine, NSC-102777, Lysine impurity 23, N6-DL-Acetyllysine, NSC102777, N6-Acetyl-DL-lysine, epsilon-N-acetyl lysine, DL-Lysine, N6-acetyl-, 8TAD3L7HLL, SCHEMBL180969, N-(epsilon)-acetyl-DL-lysine, SCHEMBL1303154, NEPSILON-ACETYL-DL-LYSINE, CHEBI:181450, 6-acetamido-2-amino-hexanoic acid, AKOS006229865, (2RS)-6-acetamido-2-aminohexanoic acid, NS00008574, NS00096396, EN300-7501100, DL-LYSINE ACETYLSALICYLATE IMPURITY E [EP IMPURITY]
Theoretical properties:
molecular_formula: C8H16N2O3
molecular_weight: 188.22 g/mol
exact_mass: 188.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 13
topological_polar_surface_area: 92.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-Acetamido-2-aminohexanoic acid is an alpha-amino acid.
wikipedia: Acetyllysine (or acetylated lysine) is an acetyl-derivative of the amino acid lysine. There are multiple forms of acetyllysine: this article is about N-ε-acetyl-L-lysine; another form is N-α-acetyl-L-lysine.
In proteins, the acetylation of lysine residues is an important mechanism of epigenetics. It functions by regulating the binding of histones to DNA in nucleosomes and thereby controlling the expression of genes on that DNA. Non-histone proteins are acetylated as well. Unlike the functionally similar methyllysine, acetyllysine does not carry a positive charge on its side chain.
Histone acetyltransferases (HATs) catalyze the addition of acetyl groups from acetyl-CoA onto certain lysine residues of histones and non-histone proteins. Histone deacetylases (HDACs) catalyze the removal of acetyl groups from acetylated lysines.
Acetyllysine can be synthesized from lysine by the selective acetylation of the terminal amine group.
Compound: Farampator
SMILES: O=C(N1CCCCC1)c2cc3nonc3cc2
InChIKey: XFVRBYKKGGDPAJ-UHFFFAOYSA-N
Synonyms: Farampator, 211735-76-1, CX-691, Org-24448, CX691, Org 24448, CX 691, 7X6P5N8K2L, SCH-900460, DTXSID90175413, Piperidine, 1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-, farampatorum, RefChem:921465, 5-(piperidine-1-carbonyl)-2,1,3-benzoxadiazole, DTXCID0097904, Farampator-d10, benzo[c][1,2,5]oxadiazol-5-yl(piperidin-1-yl)methanone, CX-691;Org24448, 1-(2,1,3-Benzoxadiazol-5-ylcarbonyl)piperidine, 1-(Benzofurazan-5-ylcarbonyl)piperidine, 211735-93-2, 2,1,3-benzoxadiazol-5-yl(piperidin-1-yl)methanone, Farampator (USAN/INN), Farampator?, FARAMPATOR [INN], Farampator [USAN:INN], FARAMPATOR [USAN], UNII-7X6P5N8K2L, Oprea1_823716, Org24448, SCHEMBL677135, orb1303517, CHEMBL1276138, XFVRBYKKGGDPAJ-UHFFFAOYSA-N, GLXC-07599, EX-A4789, LIA73593, MFCD00831010, AKOS032947359, CS-6284, DB15012, AC-36657, AS-82716, DA-63372, DA-63373, HY-10937, NS00126592, D04131, D80677, 2,1,3-benzoxadiazol-5-yl(1-piperidyl)methanone, 5-(1-piperidinylcarbonyl)-2,1,3-benzoxadiazole, 2,1,3-benzoxadiazol-6-yl-piperidin-1-ylmethanone, Q5434818, (2,1,3-Benzoxadiazol-5-yl)(piperidin-1-yl)methanone
Theoretical properties:
molecular_formula: C12H13N3O2
molecular_weight: 231.25 g/mol
exact_mass: 231.100776666 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 59.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FARAMPATOR is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Farampator (developmental code names CX-691, ORG-24448, SCH-900460) is an ampakine drug. It was developed by Cortex Pharmaceuticals, and licensed to Organon BioSciences for commercial development. Following the purchase of Organon by Schering-Plough in 2007, the development license to farampator was transferred. The development of farampator was eventually terminated, reportedly due to concerns about cardiac toxicity.
Farampator has been investigated for its effect on AMPA receptors and researched for potential use in the treatment of schizophrenia and Alzheimer's disease. It was found to improve short-term memory, but impaired episodic memory. It produced side effects such as headache, somnolence and nausea. Subjects reporting side effects had significantly higher plasma levels of farampator than subjects without. Additional analyses revealed that in the farampator condition the group without side effects showed a significantly superior memory performance relative to the group with side effects.
Compound: N,N-dimethyl-2-(2-methyl-1H-indol-3-yl)ethanamine
SMILES: N(CCc1c2c(cccc2)[nH]c1C)(C)C
InChIKey: NDGCOWDSLVNLGE-UHFFFAOYSA-N
Synonyms: N,N-dimethyl-2-(2-methyl-1H-indol-3-yl)ethanamine, 2,N,N-Trimethyltryptamine, 2-methyl-n,n-dimethyltryptamine, P15UO6J3FK, UNII-P15UO6J3FK, 1H-Indole-3-ethanamine, N,N,2-trimethyl-, Indole, 3-(2-(dimethylamino)ethyl)-2-methyl-, N,N-Dimethyl-2-(2-methylindol-3-yl)ethylamine, DTXSID801016967, RefChem:83609, DTXCID901475152, 1080-95-1, 2-methyl DMT, CHEMBL7580, N,N,2-trimethyl-1H-indole-3-ethanamine, 2,N,N-TMT, orb2814041, SCHEMBL5781334, BAA08095, BDBM50085973, PDSP1_000391, PDSP2_000389, PD133698, HY-170474, Q4596816, N,N-Dimethyl-2-(2-methyl-1H-indol-3-yl)ethan-1-amine, Dimethyl-[2-(2-methyl-1H-indol-3-yl)-ethyl]-amine (HCl)
Theoretical properties:
molecular_formula: C13H18N2
molecular_weight: 202.30 g/mol
exact_mass: 202.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tryptamine, also known as 2-(3-indolyl)ethylamine, is an indolamine metabolite of the essential amino acid tryptophan. The chemical structure is defined by an indole—a fused benzene and pyrrole ring, and a 2-aminoethyl group at the second carbon (third aromatic atom, with the first one being the heterocyclic nitrogen). The structure of tryptamine is a shared feature of certain aminergic neuromodulators including melatonin, serotonin, bufotenin and psychedelic derivatives such as dimethyltryptamine (DMT), psilocybin, psilocin and others.
Tryptamine has been shown to activate serotonin receptors and trace amine-associated receptors expressed in the mammalian brain, and regulates the activity of dopaminergic, serotonergic and glutamatergic systems. In the human gut, bacteria convert dietary tryptophan to tryptamine, which activates 5-HT4 receptors and regulates gastrointestinal motility.
Multiple tryptamine-derived drugs have been developed to treat migraines, while trace amine-associated receptors are being explored as a potential treatment target for neuropsychiatric disorders.
SMILES: O=C(O)CCCCCCC\C=C/C=C/C=C\CCCC
InChIKey: CUXYLFPMQMFGPL-BGDVVUGTSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 9,11,13-octadecatrienoic acid having its double bonds in <i>cis</i>, <i>trans</i> and <i>cis</i> configurations, respectively. It has been isolated from  pomegranate (<em>Punica granatum</em>).
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.