17-methyl-16,17-seco-4-androstene-3,17-dione-16-nitrile

ID: ALA3752777

Chembl Id: CHEMBL3752777

PubChem CID: 127035445

Max Phase: Preclinical

Molecular Formula: C20H27NO2

Molecular Weight: 313.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)C1CC#N

Standard InChI:  InChI=1S/C20H27NO2/c1-13(22)19(2)10-7-17-16(18(19)8-11-21)5-4-14-12-15(23)6-9-20(14,17)3/h12,16-18H,4-10H2,1-3H3/t16-,17+,18?,19-,20+/m1/s1

Standard InChI Key:  IBLYTQBQCQBPHJ-MJIXASBWSA-N

Alternative Forms

1. Parent:

   

   ALA3752777

   ---

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: 313.44

Molecular Weight (Monoisotopic): 313.2042

AlogP: 4.23

#Rotatable Bonds: 2

Polar Surface Area: 57.93

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: ┄

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: 1.91

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