ID: ALA3752149

Max Phase: Preclinical

Molecular Formula: C19H26O2

Molecular Weight: 286.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCCCC1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C19H26O2/c1-18-9-4-3-5-12(18)11-15(20)17-13-6-7-16(21)19(13,2)10-8-14(17)18/h11,13-14,17H,3-10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1

Standard InChI Key:  SVDSXMKJDCDWLU-ZENYQMPMSA-N

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

Properties

Molecular Weight: 286.42

Molecular Weight (Monoisotopic): 286.1933

AlogP: 4.09

#Rotatable Bonds: 0

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.67

Np Likeness Score: 2.25

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]

2. Adhikari N, Baidya SK, Jha T..  (2020)  Effective anti-aromatase therapy to battle against estrogen-mediated breast cancer: Comparative SAR/QSAR assessment on steroidal aromatase inhibitors.,  208  [PMID:33017749] [10.1016/j.ejmech.2020.112845]

Source

Source(1):

• Scientific Literature