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

ID: ALA3754013

Chembl Id: CHEMBL3754013

PubChem CID: 24865938

Max Phase: Preclinical

Molecular Formula: C20H28O4

Molecular Weight: 332.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1OC(=O)C[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C20H28O4/c1-11-19(2)8-6-13-12(15(19)10-17(22)24-11)4-5-14-18(23)16(21)7-9-20(13,14)3/h11-13,15,23H,4-10H2,1-3H3/t11-,12+,13-,15-,19+,20+/m0/s1

Standard InChI Key:  SLDSWYRGDLTRQI-FSODDCKOSA-N

Alternative Forms

1. Parent:

   

   ALA3754013

   (1S,4aS,4bR,10aR,10bS,12aS)-7-hydroxy-1,10a,12a-trimethyl-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: 332.44

Molecular Weight (Monoisotopic): 332.1988

AlogP: 3.95

#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: 9.15

CX Basic pKa: ┄

CX LogP: 3.02

CX LogD: 3.01

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: 2.61

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