3beta-tert-Butyldimethylsilyloxy-16alpha-(pyridin-2-yl)-pregna-5-en-20-one

ID: ALA1819425

Chembl Id: CHEMBL1819425

PubChem CID: 56672272

Max Phase: Preclinical

Molecular Formula: C32H49NO2S

Molecular Weight: 511.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@H]1[C@H](c2ccccn2)C[C@H]2[C@@H]3CC=C4C[C@@H](OS(C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C32H49NO2S/c1-21(34)29-25(28-11-9-10-18-33-28)20-27-24-13-12-22-19-23(35-36(7,8)30(2,3)4)14-16-31(22,5)26(24)15-17-32(27,29)6/h9-12,18,23-27,29H,13-17,19-20H2,1-8H3/t23-,24+,25-,26-,27-,29-,31-,32-/m0/s1

Standard InChI Key:  CCGHUOVTAXSMON-YLZSYNQKSA-N

Alternative Forms

1. Parent:

   

   ALA1819425

   1-[(3S,8S,9S,10R,13S,14S,16R,17S)-3-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-10,13-dimethyl-16-pyridin-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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: 511.82

Molecular Weight (Monoisotopic): 511.3484

AlogP: 8.11

#Rotatable Bonds: 4

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.46

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: 1.19

References

1. Shingate BB, Hazra BG, Salunke DB, Pore VS, Shirazi F, Deshpande MV..  (2011)  Stereoselective synthesis and antimicrobial activity of steroidal C-20 tertiary alcohols with thiazole/pyridine side chain.,  46  (9): [PMID:21664730] [10.1016/j.ejmech.2011.05.032]

Source

Source(1):

• Scientific Literature