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3alpha-Hydroxy-3beta-methyl-21-(4',5',6',7'-tetrahydroindazol-1'-yl)-19-nor-5beta-pregnan-20-one

ID: ALA3427538

Chembl Id: CHEMBL3427538

PubChem CID: 86298214

Max Phase: Preclinical

Molecular Formula: C28H42N2O2

Molecular Weight: 438.66

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)Cn4ncc5c4CCCC5)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C28H42N2O2/c1-27(32)13-11-20-18(15-27)7-8-22-21(20)12-14-28(2)23(22)9-10-24(28)26(31)17-30-25-6-4-3-5-19(25)16-29-30/h16,18,20-24,32H,3-15,17H2,1-2H3/t18-,20+,21-,22-,23+,24-,27-,28+/m1/s1

Standard InChI Key:  QYEIQYJLVREYBI-MOYGJMECSA-N

Associated Targets(Human)

GABRA1 Tclin GABA-A receptor; anion channel (986 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GABRA1 Tclin GABA-A receptor; agonist GABA site (140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 438.66Molecular Weight (Monoisotopic): 438.3246AlogP: 5.35#Rotatable Bonds: 3
Polar Surface Area: 55.12Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 2.72CX LogP: 5.29CX LogD: 5.29
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.69Np Likeness Score: 0.90

References

1. Martinez Botella G, Salituro FG, Harrison BL, Beresis RT, Bai Z, Shen K, Belfort GM, Loya CM, Ackley MA, Grossman SJ, Hoffmann E, Jia S, Wang J, Doherty JJ, Robichaud AJ..  (2015)  Neuroactive Steroids. 1. Positive Allosteric Modulators of the (γ-Aminobutyric Acid)A Receptor: Structure-Activity Relationships of Heterocyclic Substitution at C-21.,  58  (8): [PMID:25799373] [10.1021/acs.jmedchem.5b00032]

Source