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3alpha-Hydroxy-3beta-methyl-21-(4-cyano-1H-1,2,3-triazol-1'-yl)-19-nor-5beta-pregnan-20-one ID: ALA4098519
PubChem CID: 118548458
Max Phase: Preclinical
Molecular Formula: C24H34N4O2
Molecular Weight: 410.56
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)nn4)CC[C@@H]32)C1
Standard InChI: InChI=1S/C24H34N4O2/c1-23(30)9-7-17-15(11-23)3-4-19-18(17)8-10-24(2)20(19)5-6-21(24)22(29)14-28-13-16(12-25)26-27-28/h13,15,17-21,30H,3-11,14H2,1-2H3/t15-,17+,18-,19-,20+,21-,23-,24+/m1/s1
Standard InChI Key: ULNAYWJMVBSQJK-UZNJFETESA-N
Molfile:
RDKit 2D
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16.7225 -3.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.4235 -4.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.2006 -3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.3038 -6.3931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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19.8007 -2.9655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.6258 -3.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.3317 -4.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.9414 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6122 -2.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7400 -3.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5405 -3.9765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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19 21 2 0
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2 28 1 0
20 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 29 1 0
32 34 1 0
34 35 3 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Calculated Properties Molecular Weight: 410.56Molecular Weight (Monoisotopic): 410.2682AlogP: 3.74#Rotatable Bonds: 3Polar Surface Area: 91.80Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.93CX LogD: 3.93Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.82Np Likeness Score: 0.87
References 1. Martinez Botella G, Salituro FG, Harrison BL, Beresis RT, Bai Z, Blanco MJ, Belfort GM, Dai J, Loya CM, Ackley MA, Althaus AL, Grossman SJ, Hoffmann E, Doherty JJ, Robichaud AJ.. (2017) Neuroactive Steroids. 2. 3α-Hydroxy-3β-methyl-21-(4-cyano-1H-pyrazol-1'-yl)-19-nor-5β-pregnan-20-one (SAGE-217): A Clinical Next Generation Neuroactive Steroid Positive Allosteric Modulator of the (γ-Aminobutyric Acid)A Receptor., 60 (18): [PMID:28753313 ] [10.1021/acs.jmedchem.7b00846 ]