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

ID: ALA3752114

Chembl Id: CHEMBL3752114

PubChem CID: 102531371

Max Phase: Preclinical

Molecular Formula: C18H22O3

Molecular Weight: 286.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H22O3/c1-18-7-6-14-13-5-3-12(19)8-11(13)2-4-15(14)16(18)9-17(20)21-10-18/h3,5,8,14-16,19H,2,4,6-7,9-10H2,1H3/t14-,15-,16+,18-/m1/s1

Standard InChI Key:  HNQTXBUPEYDIAO-XLMAVXFVSA-N

Alternative Forms

1. Parent:

   

   ALA3752114

   (4aS,4bR,10bS,12aS)-8-hydroxy-12a-methyl-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: 286.37

Molecular Weight (Monoisotopic): 286.1569

AlogP: 3.40

#Rotatable Bonds: ┄

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.33

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: 2.29

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