ID: ALA2431525

Max Phase: Preclinical

Molecular Formula: C19H28O3

Molecular Weight: 304.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O

Standard InChI:  InChI=1S/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

Standard InChI Key:  BQOIJSIMMIDHMO-FBPKJDBXSA-N

Molecule Features

Natural Product: Yes

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: 304.43

Molecular Weight (Monoisotopic): 304.2038

AlogP: 3.76

#Rotatable Bonds: 0

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.28

CX Basic pKa:

CX LogP: 2.85

CX LogD: 2.84

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: 2.60

References

1. Martin GD, Narvaez J, Marti A..  (2013)  Synthesis and bioconversions of formestane.,  76  (10): [PMID:24074257] [10.1021/np400585t]

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