JAZL/ChemGist-CHON huggingface dataset:
Compound: Pelargonin
SMILES: [o+]1c(c(O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)cc3c1cc(O)cc3O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)-c5ccc(O)cc5
InChIKey: SLCKJKWFULXZBD-ZOTFFYTFSA-O
Synonyms: Pelargonin, Pelargonidin 3,5-di-beta-D-glucoside, Pelargonidin 3,5-di-beta-D-glucopyranoside, NSC-87526, RefChem:1094429, CHEBI:133365, (2S,3R,4S,5S,6R)-2-(7-hydroxy-2-(4-hydroxyphenyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,4S,5S)-2-(7-hydroxy-2-(4-hydroxyphenyl)-3-((2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromenylium-5-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 4OJV6238UJ, Pelargonidin 3,5-diglucoside, Pelargonidin 3,5-O-diglucoside, Pelargonidin-3,5-diglucoside, Monardin, Pelargonin?, Salvinin?, C08725, pelargonidin-3,5-diglycoside, CHEBI:7951, pelargonidin-3,5-O-diglucoside, SCHEMBL29378039, DTXSID00938359, pelargonidin 3,5-di-O-glycoside, Pelargonidin-3,5-di-O-diglucoside, 58751-31-8, Q21099638, 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
Theoretical properties:
molecular_formula: C27H31O15+
molecular_weight: 595.5 g/mol
exact_mass: 595.16629528 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 7
heavy_atom_count: 42
topological_polar_surface_area: 240 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 180 °C
Descriptions:
chebi: An anthocyanidin glycoside that is pelargonidin in which the two phenolic hydrogens at positions 3 and 5 have been replaced by β-<small>D</small>-glucosyl residues.
wikipedia: Pelargonin is an anthocyanin. It is the 3,5-O-diglucoside of pelargonidin.
Compound: Furan, tetrahydro-3,3,4,4-tetramethyl-
SMILES: O1CC(C)(C)C(C1)(C)C
InChIKey: DAQZHQHZMPVCQW-UHFFFAOYSA-N
Synonyms: Furan, tetrahydro-3,3,4,4-tetramethyl-, 32970-38-0, Tetrahydro-3,3,4,4-tetramethylfuran, 3T5WU2DJ8X, 3,3,4,4-Tetramethyloxolane, 3,3,4,4-Tetramethyltetrahydrofuran, UNII-3T5WU2DJ8X, SCHEMBL264124, DTXSID901295013
Theoretical properties:
molecular_formula: C8H16O
molecular_weight: 128.21 g/mol
exact_mass: 128.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 35046-68-5
SMILES: O=C1OC(=O)C(C1(C)C)(C)C
InChIKey: KYZIXHLDWJBHDI-UHFFFAOYSA-N
Synonyms: 35046-68-5, Tetramethylsuccinic anhydride, 3,3,4,4-tetramethyloxolane-2,5-dione, 3,3,4,4-tetramethyldihydrofuran-2,5-dione, TETRAMETHYLOXOLANE-2,5-DIONE, Dihydro-3,3,4,4-tetramethyl-2,5-furandione, MFCD00829208, G3SNF582YQ, NSC-92363, NSC92363, Tetramethylsuccinicanhydride, UNII-G3SNF582YQ, NCIOpen2_001580, 2,5-Furandione, dihydro-3,3,4,4-tetramethyl-, SCHEMBL5119335, DTXSID00188554, CS-B0970, 2, dihydro-3,3,4,4-tetramethyl-, NSC 92363, STK134682, AKOS003263742, SY291594, D77226, EN300-198104, F787981, 3,3,4,4-TETRAMETHYLTETRAHYDROFURAN-2,5-DIONE
Theoretical properties:
molecular_formula: C8H12O3
molecular_weight: 156.18 g/mol
exact_mass: 156.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Stinson L-5 Sentinel is a World War II-era liaison aircraft used by the United States Army Air Forces (USAAF), U.S. Army Ground Forces, U.S. Marine Corps and the British Royal Air Force. It was produced by the Stinson Division of the Vultee Aircraft Company (Consolidated-Vultee from mid-1943). Along with the Stinson L-1 Vigilant, the L-5 was the only other USAAF liaison aircraft that was exclusively built for military use and had no civilian counterpart other than the prototype.
SMILES: O=C(O)CCCCCCC/C=C\C=C\[C@@H](O)CCCCC
InChIKey: HNICUWMFWZBIFP-IRQZEAMPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An HODE (hydroxyoctadecadienoic acid) in which the double bonds are at positions 9 and 11 (<i>E</i> and <i>Z</i> geometry, respectively) and the hydroxy group is at position 13 (with <i>S</i>-configuration).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2,2,3,3-Tetramethylsuccinic acid
SMILES: O=C(O)C(C(C(=O)O)(C)C)(C)C
InChIKey: CDPPYCZVWYZBJH-UHFFFAOYSA-N
Synonyms: 2,2,3,3-Tetramethylsuccinic acid, Tetramethylsuccinic acid, 2,2,3,3-tetramethylbutanedioic acid, NG22HEH2M7, NSC-92372, NSC 92372, BUTANEDIOIC ACID, 2,2,3,3-TETRAMETHYL-, RefChem:897367, 811-900-5, 630-51-3, Tetramethylbutanedioic acid, Butanedioic acid, tetramethyl-, 2,2,3,3-Tetramethyl-succinic acid, MFCD00829122, 2,2,3,3-TETRAMETHYLSUCCINIC ACID, 97, Succinic acid, tetramethyl-, 2,2,3,3-Tetramethylsuccinic acid,97, Maybridge1_002196, 2,2,3,3-Tetramethylbutane-1,4-dioic acid, UNII-NG22HEH2M7, NCIOpen2_001461, SCHEMBL85493, HMS547L18, DTXSID30212210, 2,2,3,3-Tetramethylsuccinicacid, ALBB-026218, NSC92372, SBB017891, AKOS015998479, LS-08901, CS-0207509, ST45029575, EN300-72304, C90512
Theoretical properties:
molecular_formula: C8H14O4
molecular_weight: 174.19 g/mol
exact_mass: 174.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In chemistry, 2,2,3,3-tetramethylsuccinic acid or 2,2,3,3-tetramethylbutane-1,4-dioic acid is a dicarboxylic acid with the formula C8H14O4, or HOOC-C(CH3)2-C(CH3)2-COOH.
It can be seen as derivative of succinic acid (butane-1,4-dioic acid) with two methyl groups replacing two hydrogen atoms on each of the central carbon atoms of the chain.
Compound: 5-Formyluracil
SMILES: O=c1[nH]c(=O)c(C=O)c[nH]1
InChIKey: OHAMXGZMZZWRCA-UHFFFAOYSA-N
Synonyms: 5-Formyluracil, 1195-08-0, Uracil 5-carbaldehyde, F2SUM4W8EB, NSC-197200, NSC-241524, CHEBI:80961, RefChem:536054, 625-171-4, 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde, 2,4-dioxo-1H-pyrimidine-5-carbaldehyde, 5-Formyl uracil, 2,4-dihydroxypyrimidine-5-carbaldehyde, 5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-2,4-dioxo-, MFCD00192185, Uracil-5-carboxaldehyde, 2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde, 2,3H)-Pyrimidinedione, 5-formyl-, 5-Pyrimidinecarboxaldehyde,2,3,4-tetrahydro-2,4-dioxo-, Immureg, 5-Formyl-uracil, 5-Formyluracil, 98%, SCHEMBL48228, orb2939791, SCHEMBL8554982, SCHEMBL14940689, SCHEMBL14940691, SCHEMBL30009941, 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde, DTXSID40922994, NSC197200, NSC241524, STK633477, STK993842, AKOS005565816, AKOS015837503, CS-W014360, FF07192, HY-W013644, SB57289, 2,4-diketo-1H-pyrimidine-5-carbaldehyde, AS-31025, SY004533, DB-007052, 2,4-dioxo-5(1H,3H)-pyrimidinecarbaldehyde, EN300-67513, C17206, F319128, Q21099641, Z1080487072, 1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxaldehyde, 2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbaldehyde #, 5-PYRIMIDINECARBOXALDEHYDE, 1,2,3,6-TETRAHYDRO-2,6-DIOXO-, InChI=1/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10, FYU
Theoretical properties:
molecular_formula: C5H4N2O3
molecular_weight: 140.10 g/mol
exact_mass: 140.02219199 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-formyluracil is a pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides. It has a role as a mutagen and a human metabolite. It is an aldehyde, a pyrimidone and a nucleobase analogue. It is functionally related to a 5-hydroxymethyluracil and a thymine.
chebi: A pyrimidone resulting from the formal oxidation of the alcoholic hydroxy group of 5-hydroxymethyluracil to the corresponding aldehyde. It is a major one-electron photooxidation product of thymine in oligodeoxynucleotides.
wikipedia: 5-Formyluracil is a heterocyclic organic base. It is produced from the oxidation of the methyl group of thymine. It is found in bacteriophages, prokaryotes, as well as mammalian cells. Being mutagenic, it is of particular interest in the field of epigenetics. It has been implicated in the formation of cancer causing cells.
Compound: 5-HYDROXYHYDANTOIN
SMILES: O=C1NC(=O)C(N1)O
InChIKey: WYLUZALOENCNQU-UHFFFAOYSA-N
Synonyms: 5-HYDROXYHYDANTOIN, 29410-13-7, DTXSID80400049, RefChem:536239, DTXCID90350905, 109-179-0, 5-hydroxyimidazolidine-2,4-dione, 5-Hydroxy-2,4-imidazolidinedione, 2,4-Imidazolidinedione, 5-hydroxy-, Hydantoin, 5-hydroxy-, 53RWX86RYV, glyoxalurea NIST, Oxonic Acid Impurity 4, UNII-53RWX86RYV, 5-hydroxyhydantoin, AldrichCPR, SCHEMBL1864031, SCHEMBL2783193, SCHEMBL8552421, SCHEMBL9868610, CHEBI:195336, 5-Hydroxy-2,4-imidazolidinedione;, MFCD00016677, AKOS006280828, DB-296141, CS-0349315, EN300-216136
Theoretical properties:
molecular_formula: C3H4N2O3
molecular_weight: 116.08 g/mol
exact_mass: 116.02219199 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 78.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-hydroxyhydantoin is an imidazolidine-2,4-dione that is hydantoin substituted by a hydroxy group at position 5. It has a role as an animal metabolite and a marine metabolite. It is an imidazolidine-2,4-dione and an organic hydroxy compound. It is functionally related to a hydantoin.
chebi: An imidazolidine-2,4-dione that is  hydantoin substituted by a hydroxy group at position 5.
wikipedia: 5-Hydroxyhydantoin is an oxidation product of 2′-deoxycytidine. If not repaired, it may be processed by DNA polymerases that induce mutagenic processes.
Compound: Isouramil
SMILES: O=c1[nH]c(N)c(O)c([nH]1)=O
InChIKey: SPOYOCCBDWULRZ-UHFFFAOYSA-N
Synonyms: Isouramil, 5,6-Dihydroxycytosine, 3914-34-9, 6-Amino-2,4,5-trihydroxypyrimidine, DTXSID90192387, RefChem:150094, DTXCID00114878, 6-Aminopyrimidine-2,4,5-triol, 6-amino-5-hydroxy-1H-pyrimidine-2,4-dione, 2,4(1H,3H)-Pyrimidinedione, 6-amino-5-hydroxy-, 2,4(1H,3H)-Pyrimidinedione, 6-amino-5-hydroxy- (9CI), 6-amino-5-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione, 5,6-Dihydroxycytosine; 6-Amino-5-hydroxy-2,4(1H,3H)-pyrimidinedione; 6-Aminoisobarbituric Acid;, RHK5WK6LJN, 6-amino-5-hydroxyuracil, SCHEMBL2236804, SCHEMBL3167524, SCHEMBL3167526, SCHEMBL4294778, SCHEMBL11069007, SCHEMBL31540141, DAA91434, MFCD18377704, AKOS006347193, SB57155, DB-269344, NS00094838, EN300-263554, 6-amino-5-hydroxypyrimidine-2,4(1H,3H)-dione, Z2465619900
Theoretical properties:
molecular_formula: C4H5N3O3
molecular_weight: 143.10 g/mol
exact_mass: 143.03309103 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5,6-Dihydroxycytosine (Isouramil) can be formed from treatment of DNA with osmium tetroxide.
Compound: Nojirimycin
SMILES: OC1N[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO
InChIKey: BGMYHTUCJVZIRP-GASJEMHNSA-N
Synonyms: Nojirimycin, 15218-38-9, (3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol, 5-Amino-5-deoxy-D-glucopyranose, CHEBI:28945, RefChem:196482, GlyTouCan:G90306MK, DTXCID701513910, G90306MK, (3R,4S,5R,6R)-6-(Hydroxymethyl)-2,3,4,5-piperidinetetrol, DTXSID201028328, R-468, U-51640, W40512EP9K, (3R,4S,5R,6R)-6-(hydroxymethyl)piperidine-2,3,4,5-tetraol, 5-amino-D-glucose, D-gluco-piperidinose, SCHEMBL140917, CHEMBL120638, orb1738987, GTPL10951, BGMYHTUCJVZIRP-GASJEMHNSA-N, 5-Amino-5-deoxy-D-glucopyranose-, BDBM50371136, C06763, Q27103975
Theoretical properties:
molecular_formula: C6H13NO5
molecular_weight: 179.17 g/mol
exact_mass: 179.07937252 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nojirimycin is a hydroxypiperidine and an amino monosaccharide.
chembl: NOJIRIMYCIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nojirimycin is the parent compound of a class of antibiotics and glucosidase inhibitors. Nojirimycin and its derivatives are mainly obtained from a class of Streptomyces species. Chemically, it is an iminosugar.
Compound: 3,4-Dimethoxy-alpha-pvp
SMILES: O=C(c1cc(OC)c(OC)cc1)C(N2CCCC2)CCC
InChIKey: AGRVUDWDZKZCAA-UHFFFAOYSA-N
Synonyms: 3,4-Dimethoxy-alpha-pvp, CG1P9V70LE, 3',4'-Dimethoxy-alpha-pyrrolidinopentiophenone, 850442-84-1, 3,4-Dimethoxy-alpha-pyrrolidinopentiophenone, 3,4-Dimethoxy-2-(1-pyrrolidinyl)-valerophenone, 1-Pentanone, 1-(3,4-dimethoxyphenyl)-2-(1-pyrrolidinyl)-, DTXSID701024688, 1-(3,4-Dimethoxyphenyl)-2-(1-pyrrolidinyl)-1-pentanone, RefChem:1054097, DTXCID501492746, DMPVP, 3,4-Dmpv, UNII-CG1P9V70LE, CHEMBL382768, 1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-yl-pentan-1-one, DMEOPVP, 3,4-DMEOPV, SCHEMBL4930616, AGRVUDWDZKZCAA-UHFFFAOYSA-N, CHEBI:183772, 3,4-DIMETHOXY-.ALPHA.-PVP, BDBM50182566, PD048304, NS00017353, 3,4-DIMETHOXY-.ALPHA.-PYRROLIDINOPENTIOPHENONE, Q66025013, 1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one, 3',4'-DIMETHOXY-.ALPHA.-PYRROLIDINOPENTIOPHENONE
Theoretical properties:
molecular_formula: C17H25NO3
molecular_weight: 291.4 g/mol
exact_mass: 291.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4-Dimethoxy-alpha-pyrrolidinopentiophenone is an aromatic ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Pyrrolidinovalerophenone (α-PVP), also known as α-pyrrolidinopentiophenone , O-2387, β-keto-prolintane, prolintanone, or desmethylpyrovalerone, or colloquially as flakka or gravel, is a synthetic stimulant of the cathinone class developed in the 1960s that has been sold as a designer drug and often consumed for recreational reasons. α-PVP is chemically related to pyrovalerone and is the ketone analog of prolintane.
Compound: EMICERFONT
SMILES: O=C1N(c2nn(-c3c4c(nc(c3)C)N(c5c(cc(OC)cc5)C)CC4)cc2)CCN1
InChIKey: JFHJGXQFESYQGY-UHFFFAOYSA-N
Synonyms: EMICERFONT, 786701-13-1, GW876008X, OJ8EG4264P, GW-876008, GW-876008X, DTXSID20229231, 1-(1-(2,3-Dihydro-1-(4-methoxy-2-methylphenyl)-6-methyl-1H-pyrrolo(2,3-b)pyridin-4-yl)-1H-pyrazol-3-yl)-2-imidazolidinone, emicerfontum, RefChem:1053713, DTXCID40151722, 1-(1-(1-(4-methoxy-2-methylphenyl)-6-methyl-1H,2H,3H-pyrrolo(2,3-b)pyridin-4-yl)-1H-pyrazol-3-yl)imidazolidin-2-one, GW876008, Emicerfont [USAN:INN], UNII-OJ8EG4264P, 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one, 1-(1-(1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo(2,3-b)pyridin-4-yl)- 1H-pyrazol-3-yl)imidazolidin-2-one, 2-Imidazolidinone, 1-(1-(2,3-dihydro-1-(4-methoxy-2-methylphenyl)-6-methyl-1H- pyrrolo(2,3-b)pyridin-4-yl)-1H-pyrazol-3-yl)-, 1-(1-(1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)imidazolidin-2-one, 1-{1-[1-(4-Methoxy-2-methylphenyl)-6-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-pyrazol-3-yl}imidazolidin-2-one, Emicerfont [USAN], MFCD18782717, EMICERFONT [INN], Emicerfont (USAN/INN), CHEMBL514270, orb1707337, SCHEMBL2189548, SCHEMBL29379885, CHEBI:177452, JFHJGXQFESYQGY-UHFFFAOYSA-N, C22H24N6O2, GLXC-15292, EX-A5452, BDBM50412798, AKOS040741694, DB12910, DA-73086, HY-14367, MS-26918, CS-0003315, NS00070330, D09610, G14008, Q21098958, 1-[1-[1-(4-methoxy-2-methyl-phenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one
Theoretical properties:
molecular_formula: C22H24N6O2
molecular_weight: 404.5 g/mol
exact_mass: 404.19607403 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 75.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Emicerfont is an aromatic amine and a tertiary amino compound.
chembl: EMICERFONT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Emicerfont (GW-876,008) is a drug developed by GlaxoSmithKline which acts as a CRF-1 antagonist. Corticotropin releasing factor (CRF), also known as Corticotropin releasing hormone, is an endogenous peptide hormone which is released in response to various triggers such as chronic stress, and activates the two corticotropin-releasing hormone receptors: CRF1 and CRF2. This then triggers the release of corticotropin (ACTH), another hormone which is involved in the physiological response to stress.
Emicerfont blocks the CRF1 receptor, and so reduces ACTH release. It has been investigated for the treatment of irritable bowel syndrome (IBS) and alcoholism, and while it was not effective enough to be adopted for medical use in these applications, it continues to be used for research, as the role of the CRH-ACTH system in IBS remains poorly understood.
Compound: 1-Propionyl-lysergic acid diethylamide
SMILES: O=C(N(CC)CC)[C@@H]1C=C2c3c4c(n(C(=O)CC)cc4C[C@H]2N(C1)C)ccc3
InChIKey: JSMQOVGXBIDBIE-OXQOHEQNSA-N
Synonyms: 1-Propionyl-lysergic acid diethylamide, 1-Propionyl-lsd, 1P-LSD, 2349358-81-0, 23R2G2G79C, RefChem:77182, 1P-LAD, UNII-23R2G2G79C, N,N-Diethyl-7-methyl-4-propanoyl-6,6a,8,9-tetrahydroindolo(4,3-fg)quinoline-9-carboxamide, SCHEMBL24635597, SCHEMBL29557113, DTXSID701016895, PD117451, NS00096729, N,N-Diethyl-6-methyl-1-propanoyl-9,10-didehydroergoline-8beta-carboxamide
Theoretical properties:
molecular_formula: C23H29N3O2
molecular_weight: 379.5 g/mol
exact_mass: 379.22597718 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 45.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1P-LSD, also known as 1-propionyl-LSD, is a psychedelic drug of the lysergamide family related to LSD. It is an amide derivative of LSD and a homologue of ALD-52 (1A-LSD). The drug originated in 2015 when it appeared as a designer drug sold online. It was first synthesized as a legal LSD alternative by Lizard Labs, a Netherlands based research chemical laboratory. It modifies the LSD molecule by adding a propionyl group to the nitrogen atom of LSD's indole group and is a prodrug of LSD.
Compound: MLS001335972
SMILES: O=C(C1C2(C(C3C(C4(C(CC(O)CC4)CC3)C)CC2)CC1)C)C
InChIKey: AURFZBICLPNKBZ-UHFFFAOYSA-N
Synonyms: MLS001335972, 5beta-Pregnan-3alpha-ol-20-one, 1-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone, MFCD00064935, SMR000857322, 3.beta.-Hydroxy-5.alpha.-pregnan-20-one, MLS002694512, Allopregnan-3.beta.-ol-20-one, Allopregnan-3.alpha.-ol-20-one, 5.alpha.-Pregnan-3.beta.-ol-20-one, 5.alpha.-Pregnane-3.beta.-ol-20-one, 5.alpha.-Pregnan-20-one, 3.beta.-hydroxy-, WLN: L E5 B666TJ A1 E1 FV1 OQ, Pregnan-20-one, 3-hydroxy-, (3.alpha.,5.alpha.)-, NCIOpen2_009138, MLS001335971, SCHEMBL6447469, HMS2230G22, HMS3370E04, HMS5085H09, NSC97078, AKOS015998324, SB23248, DB-041883
Theoretical properties:
molecular_formula: C21H34O2
molecular_weight: 318.5 g/mol
exact_mass: 318.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Gardiquimod
SMILES: OC(Cn1c2c3c(nc(c2nc1CNCC)N)cccc3)(C)C
InChIKey: FHJATBIERQTCTN-UHFFFAOYSA-N
Synonyms: Gardiquimod, 1020412-43-4, Y3W4QVW5BY, DTXSID801032731, 1H-Imidazo(4,5-C)quinoline-1-ethanol, 4-amino-2-((ethylamino)methyl)-alpha,alpha-dimethyl-, 4-Amino-2-((ethylamino)methyl)-alpha,alpha-dimethyl-1H-imidazo(4,5-C)quinoline-1-ethanol, 4-Amino-2-[(ethylamino)methyl]-alpha,alpha-dimethyl-1H-imidazo[4,5-c]quinoline-1-ethanol, RefChem:142693, DTXCID901517744, 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 1-(4-amino-2-((ethylamino)methyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol, CHEMBL1085742, 1-(4-amino-2-ethylaminomethylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol, 1-{4-amino-2-[(ethylamino)methyl]-1H-imidazo[4,5-c]quinolin-1-yl}-2-methylpropan-2-ol, 1-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-propan-2-ol, Gardiquimod?, UNII-Y3W4QVW5BY, 1-yl]-2-methylpropan-2-ol, orb1308280, SCHEMBL1256396, SCHEMBL29374867, CHEBI:234430, GLXC-07239, EX-A5848, VQB41243, BDBM50320067, MFCD11041176, AKOS028114560, NCGC00387769-01, NCGC00387769-02, NCGC00387769-04, AS-82322, DA-53514, HY-103697, CS-0032943, G13719, 1-[4-Amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-, 1H-IMIDAZO(4,5-C)QUINOLINE-1-ETHANOL, 4-AMINO-2-((ETHYLAMINO)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-, 4-AMINO-2-((ETHYLAMINO)METHYL)-.ALPHA.,.ALPHA.-DIMETHYL-1H-IMIDAZO(4,5-C)QUINOLINE-1-ETHANOL, 9K3
Theoretical properties:
molecular_formula: C17H23N5O
molecular_weight: 313.4 g/mol
exact_mass: 313.19026037 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 89 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gardiquimod is an imidazoquinoline that is 1H-imidazo[4,5-c]quinoline substituted by 2-hydroxy-2-methylpropyl, (ethylamino)methyl, and amino groups at positions 1, 2, and 4, respectively. It is an agonist of toll-like receptor 7. It has a role as a Toll-like receptor 7 agonist, an antineoplastic agent, an immunomodulator, a HIV-1 reverse transcriptase inhibitor, a hepatoprotective agent and an apoptosis inducer. It is a tertiary alcohol, an aromatic amine, an imidazoquinoline and a secondary amino compound.
chebi: An imidazoquinoline that is 1<em>H</em>-imidazo[4,5-<em>c</em>]quinoline substituted by 2-hydroxy-2-methylpropyl, (ethylamino)methyl, and amino groups at positions 1, 2, and 4, respectively. It is an agonist of toll-like receptor 7.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Gardiquimod  is an experimental drug which acts selectively at both mouse and human forms of toll-like receptor 7 (TLR7). It functions as an immune response modifier. The core structure is 1H-imidazo[4,5-c]quinoline, as found in related drugs such as imiquimod and resiquimod. It is structurally very similar to resiquimod differing only by an oxygen for nitrogen switch.