(4aS,4bR,10bS,12aS)-8-(benzyloxy)-12a-methyl-4,4a,5,6,10b,11,12,12a-octahydro-1H-naphtho[2,1-f]isochromen-3(4bH)-one

ID: ALA3754790

Chembl Id: CHEMBL3754790

PubChem CID: 102531370

Max Phase: Preclinical

Molecular Formula: C25H28O3

Molecular Weight: 376.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC(=O)OC2

Standard InChI:  InChI=1S/C25H28O3/c1-25-12-11-21-20-10-8-19(27-15-17-5-3-2-4-6-17)13-18(20)7-9-22(21)23(25)14-24(26)28-16-25/h2-6,8,10,13,21-23H,7,9,11-12,14-16H2,1H3/t21-,22-,23+,25-/m1/s1

Standard InChI Key:  YXTIDKKHEWTDAM-AGDMDRQQSA-N

Alternative Forms

1. Parent:

   

   ALA3754790

   (4aS,4bR,10bS,12aS)-12a-methyl-8-phenylmethoxy-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromen-3-one

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: 376.50

Molecular Weight (Monoisotopic): 376.2038

AlogP: 5.27

#Rotatable Bonds: 3

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: 1.20

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