7beta-Methyl-2-thia-A-nor-5alpha-androstan-17beta-ol Acetate

ID: ALA3250326

Chembl Id: CHEMBL3250326

PubChem CID: 90674383

Max Phase: Preclinical

Molecular Formula: C20H32O2S

Molecular Weight: 336.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4CSC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C20H32O2S/c1-12-9-14-10-23-11-20(14,4)16-7-8-19(3)15(18(12)16)5-6-17(19)22-13(2)21/h12,14-18H,5-11H2,1-4H3/t12-,14-,15-,16-,17-,18-,19-,20-/m0/s1

Standard InChI Key:  VAAUEUKYOPBVBU-XNMNPEGYSA-N

Alternative Forms

1. Parent:

   

   ALA3250326

   [(1S,2R,6R,8S,9S,10S,13S,14S)-2,8,14-trimethyl-4-thiatetracyclo[7.7.0.02,6.010,14]hexadecan-13-yl] acetate

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

Calculated Properties

Molecular Weight: 336.54

Molecular Weight (Monoisotopic): 336.2123

AlogP: 4.77

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: 1.90

References

1. Chiu WH, Wolff ME..  (1979)  Syntheses and biological activities of 7 beta-methyl steroids.,  22  (10): [PMID:513073] [10.1021/jm00196a020]

Source

Source(1):

• Scientific Literature