(7R,8R,9S,10R,13S,14S)-7-(4-bromophenylthio)-10,13-dimethyl-7,8,9,10,11,12,13,14,15,16-decahydro-3H-cyclopenta[a]phenanthrene-3,17(6H)-dione

ID: ALA3754150

Chembl Id: CHEMBL3754150

PubChem CID: 101650066

Max Phase: Preclinical

Molecular Formula: C25H27BrO2S

Molecular Weight: 471.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12C=CC(=O)C=C1C[C@@H](Sc1ccc(Br)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C25H27BrO2S/c1-24-11-9-17(27)13-15(24)14-21(29-18-5-3-16(26)4-6-18)23-19-7-8-22(28)25(19,2)12-10-20(23)24/h3-6,9,11,13,19-21,23H,7-8,10,12,14H2,1-2H3/t19-,20-,21+,23-,24-,25-/m0/s1

Standard InChI Key:  AUPDIIHEVFWZCK-RGJWXQDMSA-N

Alternative Forms

1. Parent:

   

   ALA3754150

   (7R,8R,9S,10R,13S,14S)-7-(4-bromophenyl)sulfanyl-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione

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: 471.46

Molecular Weight (Monoisotopic): 470.0915

AlogP: 6.40

#Rotatable Bonds: 2

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: 1.43

References

1. Yadav MR, Barmade MA, Tamboli RS, Murumkar PR..  (2015)  Developing steroidal aromatase inhibitors-an effective armament to win the battle against breast cancer.,  105  [PMID:26469743] [10.1016/j.ejmech.2015.09.038]

Source

Source(1):

• Scientific Literature