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Compounds
ALA4073679

3alpha-Hydroxy-3beta-methyl-21-(4-methyl-1H-pyrazol-1'-yl)-19-nor-5beta-pregnan-20-one

ID: ALA4073679

Chembl Id: CHEMBL4073679

PubChem CID: 85472582

Max Phase: Preclinical

Molecular Formula: C25H38N2O2

Molecular Weight: 398.59

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cnn(CC(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@@H]5[C@H]4CC[C@]23C)c1

Standard InChI: InChI=1S/C25H38N2O2/c1-16-13-26-27(14-16)15-23(28)22-7-6-21-20-5-4-17-12-24(2,29)10-8-18(17)19(20)9-11-25(21,22)3/h13-14,17-22,29H,4-12,15H2,1-3H3/t17-,18+,19-,20-,21+,22-,24-,25+/m1/s1

Standard InChI Key: SSZUHZABDOLUMK-GVKWWOCJSA-N

Alternative Forms

Parent:

ALA4073679
1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(4-methylpyrazol-1-yl)ethanone

Associated Targets(Human)

GABRA1 Tclin GABA-A receptor; alpha-1/beta-2/gamma-2 (1171 Activities)

Discover Target: GABRA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GABRB3 Tclin Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (21 Activities)

Discover Target: GABRB3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GABRB3 Tclin GABA-A receptor alpha-4/beta-3/delta (21 Activities)

Discover Target: GABRB3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 398.59	Molecular Weight (Monoisotopic): 398.2933	AlogP: 4.78	#Rotatable Bonds: 3
Polar Surface Area: 55.12	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 2.39	CX LogP: 4.58	CX LogD: 4.58
Aromatic Rings: 1	Heavy Atoms: 29	QED Weighted: 0.80	Np Likeness Score: 0.85

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]

Source

Source(1):

Scientific Literature