(8R,9S,13S,14S,17S)-1,13-dimethyl-6-phenyl-9,11,12,13,14,15,16,17-octahydro-8H-cyclopenta[a]phenanthrene-3,17-diol

ID: ALA3249709

Chembl Id: CHEMBL3249709

PubChem CID: 90673923

Max Phase: Preclinical

Molecular Formula: C25H28O2

Molecular Weight: 360.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]1C=C2c1ccccc1

Standard InChI:  InChI=1S/C25H28O2/c1-15-12-17(26)13-21-19(16-6-4-3-5-7-16)14-20-18(24(15)21)10-11-25(2)22(20)8-9-23(25)27/h3-7,12-14,18,20,22-23,26-27H,8-11H2,1-2H3/t18-,20+,22-,23-,25-/m0/s1

Standard InChI Key:  VJUNNKWHQJSRJW-ZXJCEKETSA-N

Alternative Forms

1. Parent:

   

   ALA3249709

   (8R,9S,13S,14S,17S)-1,13-dimethyl-6-phenyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

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: 360.50

Molecular Weight (Monoisotopic): 360.2089

AlogP: 5.42

#Rotatable Bonds: 1

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: 9.70

CX Basic pKa: ┄

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: 1.57

References

1. Clark ER, Omar AM, Prestwich G..  (1977)  Potential steroidal antiestrogens.,  20  (8): [PMID:894681] [10.1021/jm00218a022]

Source

Source(1):

• Scientific Literature