(4aS,4bR,10aR,10bS,12aS)-7-hydroxy-10a,12a-dimethyl-4,4a,5,6,10,10a,10b,11,12,12a-decahydro-1H-naphtho[2,1-f]isochromene-3,8(4bH,9H)-dione

ID: ALA3751876

Chembl Id: CHEMBL3751876

PubChem CID: 24865937

Max Phase: Preclinical

Molecular Formula: C19H26O4

Molecular Weight: 318.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC(=O)OC2

Standard InChI:  InChI=1S/C19H26O4/c1-18-7-5-12-11(14(18)9-16(21)23-10-18)3-4-13-17(22)15(20)6-8-19(12,13)2/h11-12,14,22H,3-10H2,1-2H3/t11-,12+,14+,18-,19-/m1/s1

Standard InChI Key:  XRMAJOGFEAYBBA-NQJHRMQHSA-N

Alternative Forms

1. Parent:

   

   ALA3751876

   (4aS,4bR,10aR,10bS,12aS)-7-hydroxy-10a,12a-dimethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-1H-naphtho[2,1-f]isochromene-3,8-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: 318.41

Molecular Weight (Monoisotopic): 318.1831

AlogP: 3.56

#Rotatable Bonds: ┄

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.11

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: 2.62

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