ID: ALA5266298

Max Phase: Preclinical

Molecular Formula: C19H24O3

Molecular Weight: 300.40

Representations

Canonical SMILES:  C[C@]12CCCC(=O)C1=CC(=O)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C19H24O3/c1-18-8-3-4-14(20)13(18)10-15(21)17-11-5-6-16(22)19(11,2)9-7-12(17)18/h10-12,17H,3-9H2,1-2H3/t11-,12-,17-,18+,19-/m0/s1

Standard InChI Key:  OAOOSQMVGGCQGG-XDQNADNFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 300.40

Molecular Weight (Monoisotopic): 300.1725

AlogP: 3.27

#Rotatable Bonds: 0

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: 2.20

References

1. 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