(6S,8R,9S,13S,14S,17S)-6-benzyl-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

ID: ALA3752556

Chembl Id: CHEMBL3752556

PubChem CID: 127025739

Max Phase: Preclinical

Molecular Formula: C25H30O2

Molecular Weight: 362.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(O)cc4[C@H](Cc4ccccc4)C[C@H]3[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C25H30O2/c1-25-12-11-20-19-8-7-18(26)15-21(19)17(13-16-5-3-2-4-6-16)14-22(20)23(25)9-10-24(25)27/h2-8,15,17,20,22-24,26-27H,9-14H2,1H3/t17-,20-,22-,23+,24+,25+/m1/s1

Standard InChI Key:  MTXILKCYKGXIAV-NXYDILSSSA-N

Alternative Forms

1. Parent:

   

   ALA3752556

   ---

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: 362.51

Molecular Weight (Monoisotopic): 362.2246

AlogP: 5.39

#Rotatable Bonds: 2

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.30

CX Basic pKa: ┄

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: 1.86

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