ID: ALA5266933

Max Phase: Preclinical

Molecular Formula: C22H30O2

Molecular Weight: 326.48

Representations

Canonical SMILES:  CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12

Standard InChI:  InChI=1S/C22H30O2/c1-4-5-14-12-16-17-6-7-20(24)22(17,3)11-9-18(16)21(2)10-8-15(23)13-19(14)21/h8,10,13-14,16-18H,4-7,9,11-12H2,1-3H3/t14-,16-,17-,18-,21+,22-/m0/s1

Standard InChI Key:  STCMXLSWPAFYPU-GCSHOIHQSA-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: 326.48

Molecular Weight (Monoisotopic): 326.2246

AlogP: 4.89

#Rotatable Bonds: 2

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: 5.10

CX LogD: 5.10

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: 2.40

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