JAZL/ChemGist-CHON huggingface dataset:
Compound: DTXSID101032411
SMILES: O=C(OCCC)C(c1ccccc1)C2NCCCC2
InChIKey: PRMWWEANNQSWAR-UHFFFAOYSA-N
Synonyms: DTXSID101032411, ZDA08850, Propyl alpha-phenyl-2-piperidineacetate, 1071564-47-0, PD044303, NS00096970, Propylphenidate hydrochloride, threo, racemic, Q27237082
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Propylphenidate (also known as PPH) is a piperidine based stimulant drug, closely related to methylphenidate, but with the methyl ester replaced by a propyl ester. It was banned in the UK as a Temporary Class Drug from April 2015 following its unapproved sale as a designer drug.
Compound: Adb-chminaca
SMILES: O=C(N[C@H](C(=O)N)C(C)(C)C)c1nn(CC2CCCCC2)c3c1cccc3
InChIKey: ZWCCSIUBHCZKOY-GOSISDBHSA-N
Synonyms: Adb-chminaca, 1185887-13-1, MAB-CHMINACA, SL4C60689M, N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-1H-indole-3-carboxamide, 1H-Indazole-3-carboxamide, N-((1S)-1-(aminocarbonyl)-2,2-dimethylpropyl)-1-(cyclohexylmethyl)-, RefChem:109658, ADB-CHMICA, N-(1'-(aminocarbonyl)-2',2'-dimethylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide, N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide, L-ADB-CHMINACA, N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indazole-3-carboxamide, ADB-CHMINACA, (S), UNII-SL4C60689M, SCHEMBL4053063, SCHEMBL29993194, DTXSID801009984, NS00117954, C22698, Q27289262, L-ADB-CHMINACA; 1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2,2-dimethylpropyl]-1-(cyclohexylmethyl)-; N-[(1S)-1-(Aminocarbonyl)-2,2-dimethylpropyl]-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide, N-[(2S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide, N-[(2S)-1-Amino-3,3-dimethyl-1-oxobutan-2-yl]-1-cyclohexylmethyl-1H-indazole-3-carboxamide
Theoretical properties:
molecular_formula: C21H30N4O2
molecular_weight: 370.5 g/mol
exact_mass: 370.23687621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 90 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: ADB-CHMINACA (also known as ADMB-CHMINACA and MAB-CHMINACA) is an indazole-based synthetic cannabinoid. It is a potent agonist of the CB1 receptor with a binding affinity of Ki = 0.289 nM and was originally developed by Pfizer in 2009 as an analgesic medication. It was identified in cannabinoid blends in Japan in early 2015.
Compound: Ephenidine
SMILES: N(C(c1ccccc1)Cc2ccccc2)CC
InChIKey: IGFZMQXEKIZPDR-UHFFFAOYSA-N
Synonyms: Ephenidine, NEDPA, 60951-19-1, Benzeneethanamine, N-ethyl-alpha-phenyl-, NG69VG2948, DTXSID601032416, n-ethyl-1,2-diphenylethanamine, RefChem:927149, DTXCID801517422, N-Ethyl-alpha-phenylbenzeneethanamine, (1,2-DIPHENYLETHYL)(ETHYL)AMINE, n-ethyl-1,2-diphenylethylamine, UNII-NG69VG2948, SCHEMBL5819528, EPHENIDINE [NFLIS-DRUG], AKOS000206896, Phenethylamine, N-ethyl-alpha-phenyl-, N-ETHYL-1,2-DIPHENYLETHAN-1-AMINE, NS00018067, BENZENEETHANAMINE, N-ETHYL-.ALPHA.-PHENYL-, Q20708135
Theoretical properties:
molecular_formula: C16H19N
molecular_weight: 225.33 g/mol
exact_mass: 225.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ephenidine (also known as NEDPA and EPE) is a dissociative anesthetic that has been sold online as a designer drug. It is illegal in some countries as a structural isomer of the banned opioid drug lefetamine, but has been sold in countries where it is not yet banned.
Compound: 3-Methoxy-pce
SMILES: O(c1cc(ccc1)C2(NCC)CCCCC2)C
InChIKey: OFGOOZLOGUNDFS-UHFFFAOYSA-N
Synonyms: 3-Methoxy-pce, 1364933-80-1, 3-Meo-pce, N-ethyl-1-(3-methoxyphenyl)cyclohexan-1-amine, 3-Methoxyeticyclidine, 3-Methoxy eticyclidine, PX6CYK9I4H, Cyclohexanamine, N-ethyl-1-(3-methoxyphenyl)-, N-Ethyl-1-(3-methoxyphenyl)cyclohexanamine, 3-Meo-pce [NFLIS-DRUG], DTXSID701032419, 3-MEO-PCE (NFLIS-DRUG), RefChem:163297, DTXCID901517425, UNII-PX6CYK9I4H, SCHEMBL24429338, PD057144, 2-(3-methoxyphenyl)-2-(ethylamino)cyclohexane, 2-(3-methoxyphenyl)-2-(ethylamino)-cyclohexane
Theoretical properties:
molecular_formula: C15H23NO
molecular_weight: 233.35 g/mol
exact_mass: 233.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Methoxyeticyclidine (3-MeO-PCE), also known as methoxieticyclidine, is a dissociative anesthetic that is qualitatively similar to PCE and PCP and has been sold online as a designer drug.
On October 18, 2012, the Advisory Council on the Misuse of Drugs in the United Kingdom released a report about methoxetamine, saying that the "harms of methoxetamine are commensurate with Class B of the Misuse of Drugs Act (1971)", despite the fact that the act does not classify drugs based on harm. The report went on to suggest that all analogues of methoxetamine should also become class B drugs and suggested a catch-all clause covering both existing and unresearched arylcyclohexamines, including 3-MeO-PCE.
This report also described the receptor binding profile of methoxetamine and three additional dissociatives 3-MeO-PCP, 4-MeO-PCP, and 3-MeO-PCE, showing them to have significant affinity for the PCP site of the NMDA receptor (NMDAR) and was later published in more detail.
3-MeO-PCE has Ki values of 61 nM for the NMDAR, 743 nM for the dopamine transporter, 2097 nM for the histamine H2 receptor, 964 nM for the alpha-2A adrenergic receptor, 115 nM for the serotonin transporter, 4519 nM for the σ1 receptor, and 525 nM for the σ2 receptor.
Compound: alpha-PHP
SMILES: O=C(c1ccccc1)C(N2CCCC2)CCCC
InChIKey: KYIJLDDXQWBNGX-UHFFFAOYSA-N
Synonyms: alpha-PHP, alpha-Pyrrolidinohexiophenone, 1-Phenyl-2-(1-pyrrolidinyl)-1-hexanone, alpha-pyrrolidinohexanophenone, 13415-86-6, 297J9K8A4G, Hexanophenone, 2-(1-pyrrolidinyl)-, J3.226.366F, 1-phenyl-2-(pyrrolidin-1-yl)hexan-1-one, 1-Hexanone, 1-phenyl-2-(1-pyrrolidinyl)-, .ALPHA.-PHP, DTXSID301016924, .ALPHA.-PYRROLIDINOHEXIOPHENONE, RefChem:555927, DTXCID401475107, 824-478-2, alpha-Pyrrolidinohexanophenone (Other names: alpha-PHP; alpha-pyrrolidinohexanophenone; 1-phenyl-2-(pyrrolidin-1-yl)hexan-1-one), PV-7, UNII-297J9K8A4G, SCHEMBL21271156, PD046435, NS00018437, C22753, Q21098929
Theoretical properties:
molecular_formula: C16H23NO
molecular_weight: 245.36 g/mol
exact_mass: 245.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: α-Pyrrolidinohexiophenone (α-PHP, A-PHP, Aphp, alpha-PHP, α-Pyrrolidinohexanophenone, PV-7) is a synthetic stimulant drug of the cathinone class developed in the 1960s which has been reported as a novel designer drug.
Compound: GAL-021
SMILES: O(N(c1nc(nc(n1)NCCC)NCCC)C)C
InChIKey: FJNLCHNQVJVCPY-UHFFFAOYSA-N
Synonyms: GAL-021, 1380341-99-0, ENA-001, GAL021, 4RZ4OGT40Z, 1,3,5-Triazine-2,4,6-triamine, N2-methoxy-N2-methyl-N4,N6-dipropyl-, RefChem:920933, 6-(Methoxy(methyl)amino)-N2,N4-dipropyl-1,3,5-triazine-2,4-diamine, 2-N-methoxy-2-N-methyl-4-N,6-N-dipropyl-1,3,5-triazine-2,4,6-triamine, N2-Methoxy-N2-methyl-N4,N6-dipropyl-1,3,5-triazine-2,4,6-triamine  or ENA-001, UNII-4RZ4OGT40Z, orb1304066, SCHEMBL9105353, CHEMBL6068510, C11H22N6O, GAL 021, FJNLCHNQVJVCPY-UHFFFAOYSA-N, DTXSID601031220, GLXC-10180, EX-A2726, GAL-021?, N2-methoxy-N2-methyl-N4,N6-dipropyl-1,3,5-triazine-2,4,6-triamine, AKOS030629509, CS-6340, AC-38075, DA-53470, MS-23587, HY-101422, Q20707338, C000593146, N-(4,6-Bis(propylamino)-1,3,5-triazin-2-yl)-N,O-dimethylhydroxylamine, N-(4,6-Bis-n-propylamino-[1,3,5]triazin-2-yl)-N,O-dimethyl-hydroxylamine, N-(4,6-bis-n-propylamino [1,3,5]triazine-2-yl)-N,O-dimethyl-hydroxylamine, N-(4,6-Bis-n-propylamino-[1,3,5]-triazin-2-yl)-N,O-dimethyl-hydroxylamine
Theoretical properties:
molecular_formula: C11H22N6O
molecular_weight: 254.33 g/mol
exact_mass: 254.18550935 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 18
topological_polar_surface_area: 75.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ENA-001 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amlodipine, sold under the brand name Norvasc, Copine among others, is a calcium channel blocker medication used to treat high blood pressure, coronary artery disease (CAD) and variant angina (also called Prinzmetal angina or coronary artery vasospasm, among other names). It is taken orally (swallowed by mouth).
Common side effects include swelling, feeling tired, abdominal pain, and nausea. Serious side effects may include low blood pressure or heart attack. Whether use is safe during pregnancy or breastfeeding is unclear. When used by people with liver problems, and in elderly individuals, doses should be reduced. Amlodipine works partly by vasodilation (relaxing the arteries and increasing their diameter). It is a long-acting calcium channel blocker of the dihydropyridine type.
Amlodipine was patented in 1982, and approved for medical use in 1990. It is on the World Health Organization's List of Essential Medicines. It is available as a generic medication. In 2023, it was the fifth most commonly prescribed medication in the United States, with more than 68 million prescriptions. In Australia, it was one of the top 10 most prescribed medications between 2017 and 2023.
Compound: 5-MeO-DiBF
SMILES: o1c2c(cc(OC)cc2)c(c1)CCN(C(C)C)C(C)C
InChIKey: NBFMSQBTYHYVKP-UHFFFAOYSA-N
Synonyms: 5-MeO-DiBF, 98H5PQ3THV, 2-(5-METHOXY-1-BENZOFURAN-3-YL)-N,N-DIISOPROPYLLETHANAMINE, RefChem:102999, DTXSID401032422
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 25.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-MeO-DiBF, also known as 5-methoxy-N,N-diisopropyl-3-(2-aminoethyl)benzofuran or as 1-oxa-5-MeO-DiPT, is a psychedelic drug of the benzofuran family related to the psychedelic tryptamine 5-MeO-DiPT. It is the analogue and bioisostere of 5-MeO-DiPT in which the indole nitrogen has been replaced with an oxygen atom, making it a benzofuran rather than tryptamine. The drug has been sold online as a novel designer drug starting in 2015.
Compound: 3-Methylbutyrfentanyl
SMILES: O=C(N(c1ccccc1)C2C(CN(CCc3ccccc3)CC2)C)CCC
InChIKey: ZPAOSKLOFZWBLS-UHFFFAOYSA-N
Synonyms: 3-Methylbutyrfentanyl, 3-Mbf, 97605-09-9, UNII-875L53T89N, 875L53T89N, N-(3-Methyl-1-(2-phenylethyl)piperidin-4-yl)-N-phenylbutanamide, Butanamide, N-(3-methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenyl-, Butanamide, N-[3-methyl-1-(2-phenylethyl)-4-piperidinyl]-N-phenyl-, N-[3-METHYL-1-(2-PHENYLETHYL)PIPERIDIN-4-YL]-N-PHENYLBUTANAMIDE, SCHEMBL18623765, DTXSID501017180, PD053680, Q20707038
Theoretical properties:
molecular_formula: C24H32N2O
molecular_weight: 364.5 g/mol
exact_mass: 364.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Methylbutyrfentanyl (3-MBF) is an opioid analgesic that is an analog of butyrfentanyl.
Side effects of fentanyl analogs are similar to those of fentanyl itself, which include itching, nausea and potentially serious respiratory depression, which can be life-threatening. Fentanyl analogs have killed hundreds of people throughout Europe and the former Soviet republics since the most recent resurgence in use began in Estonia in the early 2000s, and novel derivatives continue to appear.
Compound: 3-MeO-PCMo
SMILES: O1CCN(C2(c3cc(OC)ccc3)CCCCC2)CC1
InChIKey: BOGOEDFWPOXWQE-UHFFFAOYSA-N
Synonyms: 3-MeO-PCMo, 4-[1-(3-Methoxyphenyl)cyclohexyl]morpholine, 96QW73BA62, DTXSID201032507, 2756542-41-1, 4-(1-(3-Methoxyphenyl)cyclohexyl)morpholine, RefChem:198321, DTXCID901517520, PD164024, Q20707030
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-MeO-PCMo is a dissociative anesthetic drug which is similar in structure to phencyclidine and has been sold online as a designer drug. The inhibitory effect of 3-MeO-PCMo on the reduction in the density of the drebrin clusters by NMDAR stimulation with glutamic acid is lower than that of PCP or 3-MeO-PCP, with half maximal inhibitory concentration (IC50) values of 26.67 μM (3-MeO-PCMo), 2.02 μM (PCP) and 1.51 μM (3-MeO-PCP).
Compound: 11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: O=C1CC2C(C3C(O)CC4(C(C(=O)CO)CCC4C3CC2)C)(C)CC1
InChIKey: CTTOFMJLOGMZRN-UHFFFAOYSA-N
Synonyms: 11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, 5beta-Pregnane-11beta,21-diol-3,20-dione, dihydrocorticosterone, 11,21-dihydroxypregnane-3,20-dione, 5B-PREGNANE-11B,21-DIOL-3,20-DIONE, DTXSID10331514
Theoretical properties:
molecular_formula: C21H32O4
molecular_weight: 348.5 g/mol
exact_mass: 348.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hydroxydione, as hydroxydione sodium succinate (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name, BANTooltip British Approved Name) (brand names Viadril, Predion, and Presuren), also known as 21-Hydroxy-5β-pregnane-3,20-dione, is a neuroactive steroid which was formerly used as a general anesthetic, but was discontinued due to incidence of thrombophlebitis in patients. It was introduced in 1957, and was the first neuroactive steroid general anesthetic to be introduced for clinical use, an event which was shortly preceded by the observation in 1954 of the sedative properties of progesterone in mice.
Compound: MEPIRAPIM
SMILES: O=C(N1CCN(C)CC1)c2c3c(cccc3)n(c2)CCCCC
InChIKey: IUEFFEOHJKCBPF-UHFFFAOYSA-N
Synonyms: MEPIRAPIM, W6OZW1T05K, (4-methylpiperazin-1-yl)(1-pentyl-1h-indol-3-yl)methanone, 2365542-29-4, RefChem:156516, UNII-W6OZW1T05K, SCHEMBL25367671, DTXSID901032510, NS00017541, Q20707101
Theoretical properties:
molecular_formula: C19H27N3O
molecular_weight: 313.4 g/mol
exact_mass: 313.215412493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 28.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MEPIRAPIM is an indole-based cannabinoid which differs from JWH-018 by having a 4-methylpiperazine group in place of the naphthyl group and has been used as an active ingredient in synthetic cannabis products. It was first identified in Japan in 2013, alongside FUBIMINA. MEPIRAPIM acts as a T-type calcium channel inhibitor and is only minimally active at the CB1 receptor.
Compound: 3-Hydroxyphencyclidine
SMILES: Oc1cc(ccc1)C2(N3CCCCC3)CCCCC2
InChIKey: AMSXTZUCNOKUEN-UHFFFAOYSA-N
Synonyms: 3-Hydroxyphencyclidine, 79787-43-2, Pcp-3-OH, V886QLHNA6, Phenol, 3-(1-(1-piperidinyl)cyclohexyl)-, 1-(1-(3-Hydroxyphenyl)-cyclohexyl)piperidine, DTXSID20229918, 3-(1-(1-PIPERIDINYL)CYCLOHEXYL)PHENOL, RefChem:94370, DTXCID70152409, 3-HO-PCP, 3-[1-(PIPERIDIN-1-YL)CYCLOHEXYL]PHENOL, 3-(1-(PIPERIDIN-1-YL)CYCLOHEXYL)PHENOL, 3-HYDROXY PCP, UNII-V886QLHNA6, 3-OH-PCP, CHEMBL123708, SCHEMBL29769890, 3-HYDROXY PCP [NFLIS-DRUG], PD078912, NS00067978, 1-[1(3-hydroxyphenyl)cyclo-hexyl]pip eridine, 1-(1-(3-HYDROXYPHENYL)CYCLOHEXYL)PIPERIDINE, N-(1-(3-HYDROXYPHENYL)CYCLOHEXYL)PIPERIDINE, Q20707014
Theoretical properties:
molecular_formula: C17H25NO
molecular_weight: 259.4 g/mol
exact_mass: 259.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 23.5 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: 3-Hydroxyphencyclidine (3-HO-PCP) is a dissociative of the arylcyclohexylamine class related to phencyclidine (PCP) that has been sold online as a designer drug.
Compound: APP-CHMINACA
SMILES: O=C(N[C@H](C(=O)N)Cc1ccccc1)c2nn(CC3CCCCC3)c4c2cccc4
InChIKey: DMHWDSGURMXMGE-FQEVSTJZSA-N
Synonyms: APP-CHMINACA, 1185887-14-2, 1H-Indazole-3-carboxamide, N-((1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl)-1-(cyclohexylmethyl)-, 3877T06H05, DTXSID201009998, N-(2-Amino-1-benzyl-2-oxo-ethyl)-1-(cyclohexylmethyl)indazole-3-carboxamide, N-[(1S)-2-amino-2-oxo-1-(phenylmethyl)ethyl]-1-(cyclohexylmethyl)-1H-Indazole-3-carboxamide, synthetic cannabinoid PX-3, N-((1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide, RefChem:926526, DTXCID101436421, App-chminaca RM, PX-3-, N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(cyclohexylmethyl)indazole-3-carboxamide, App-chminaca-, APP-CHMINACA RME, SCHEMBL4050989, SCHEMBL30641081, C24H28N4O2, UNII-3877T06H05, AKOS040750548, Q27256761, APP-CHMINACA, APP-CHMINACA RME, PX-3-, PX-3, PX3, Nalpha-[1-(Cyclohexylmethyl)-1H-indazole-3-carbonyl]-L-phenylalaninamide, N-[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-1-(cyclohexylmethyl)indazole-3-carboxamide
Theoretical properties:
molecular_formula: C24H28N4O2
molecular_weight: 404.5 g/mol
exact_mass: 404.22122615 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 30
topological_polar_surface_area: 90 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: PX-3 (also known as APP-CHMINACA) is an indazole-based synthetic cannabinoid. It is a potent agonist of the CB1 receptor with a binding affinity of Ki = 47.6 nM and was originally developed by Pfizer in 2009 as an analgesic medication.
The acronym 'APP' signifies the 'amino', 'phenyl' and 'propanone' elements of the structure. Three related compounds, PX-1 (5F-APP-PICA, SRF-30), PX-2 (5F-APP-PINACA, FU-PX) and APP-FUBINACA were reported by the EMCDDA in late 2014.
SMILES: O=C(O[C@@]1([C@@H]2[C@@](O)(C=CO[C@H]2O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)[C@@H](C1)O)C)/C=C/c4ccccc4
InChIKey: KVRQGMOSZKPBNS-FMHLWDFHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: HARPAGOSIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: ethylnaphthidate
SMILES: O=C(OCC)C(c1cc2c(cccc2)cc1)C3NCCCC3
InChIKey: OTQVTBPHZRARTL-UHFFFAOYSA-N
Synonyms: ethylnaphthidate, HDEP-28, A8326SH248, ETHYL 2-(NAPHTHALEN-2-YL)-2-(PIPERIDIN-2-YL)ACETATE, RefChem:200895, HDEP-28 (ethylnaphthidate), DTXSID601336139, PD044734, NS00098463, Q27273756, 2170529-69-6
Theoretical properties:
molecular_formula: C19H23NO2
molecular_weight: 297.4 g/mol
exact_mass: 297.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: HDEP-28 or ethylnaphthidate is a stimulant drug of the piperidine and naphthylaminopropane groups, closely related to ethylphenidate, but with the benzene ring replaced by naphthalene. It is even more closely related to HDMP-28, which acts as a potent serotonin–norepinephrine–dopamine reuptake inhibitor with several times the potency of methylphenidate and a short duration of action. It has been sold as a designer drug since around 2015.
Compound: 5ZN67RPP5E
SMILES: O=C(Oc1c2c(ccc1)cccc2)c3nn(CCCCC)c4c3cccc4
InChIKey: JBVNFKZVDLFOAY-UHFFFAOYSA-N
Synonyms: 5ZN67RPP5E, SDC005, 2180934-13-6, SDC-005, 1-Naphthalenyl 1-pentyl-1H-indazole-3-carboxylate, 1H-Indazole-3-carboxylic acid, 1-pentyl-, 1-naphthalenyl ester, RefChem:202962, UNII-5ZN67RPP5E, naphthalen-1-yl1-pentyl-1H-indazole-3-carboxylate, SDB-005 (naphthyl), naphthalen-1-yl 1-pentyl-1h-indazole-3-carboxylate, SDP 005, CS175196, 1-naphthyl 1-pentylindazole-3-carboxylate, Q21098933
Theoretical properties:
molecular_formula: C23H22N2O2
molecular_weight: 358.4 g/mol
exact_mass: 358.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 44.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 4-Methylcathinone
SMILES: O=C(c1ccc(C)cc1)C(N)C
InChIKey: OHULHWHSUJEYIT-UHFFFAOYSA-N
Synonyms: 4-Methylcathinone, nor-Mephedrone, 31952-47-3, 1-Propanone, 2-amino-1-(4-methylphenyl)-, 2-Amino-1-(4-methylphenyl)-1-propanone, CY9HK59OK6, Propiophenone, 2-amino-4'-methyl-, J3.321.826E, NSC-60487, DTXSID801032529, RefChem:99857, DTXCID201517543, Normephedrone, 4-Mc, 2-amino-1-(4-methylphenyl)propan-1-one, UNII-CY9HK59OK6, NSC 60487, nor-Mephedrone (hydrochloride), 2-Amino-1-(p-tolyl)propan-1-one, SCHEMBL2631353, MEPHEDRONE METABOLITE M1, CHEMBL2009774, OHULHWHSUJEYIT-UHFFFAOYSA-N, AKOS010297287, NCI60_004624, DB-268683, CS-0082224, NS00017652, EN300-1260746, Q20707078
Theoretical properties:
molecular_formula: C10H13NO
molecular_weight: 163.22 g/mol
exact_mass: 163.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 43.1 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: 4-Methylcathinone (4-MC), also known as normephedrone is a stimulant drug of the cathinone group. It is an active metabolite of the better known drug mephedrone (4-methylmethcathinone or 4-MMC).
4-MC is a serotonin–norepinephrine–dopamine releasing agent (SNDRA) similarly to mephedrone. It displays a 2.4-fold selectivity to promote monoamine release via DAT over SERT as opposed to 309-fold selectivity for cathinone. It also releases norepinephrine.