(1S,4aS,4bR,10aR,10bS,12aS)-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: ALA3753401

Chembl Id: CHEMBL3753401

PubChem CID: 11438483

Max Phase: Preclinical

Molecular Formula: C20H28O3

Molecular Weight: 316.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H28O3/c1-12-19(2)9-7-16-15(17(19)11-18(22)23-12)5-4-13-10-14(21)6-8-20(13,16)3/h10,12,15-17H,4-9,11H2,1-3H3/t12-,15+,16-,17-,19+,20-/m0/s1

Standard InChI Key:  GYZZYPSHTPOCSM-JHXXRYTESA-N

Alternative Forms

1. Parent:

   

   ALA3753401

   (1S,4aS,4bR,10aR,10bS,12aS)-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: 316.44

Molecular Weight (Monoisotopic): 316.2038

AlogP: 4.06

#Rotatable Bonds: ┄

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: 2.49

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