ID: ALA3342895

Max Phase: Preclinical

Molecular Formula: C28H39ClO3

Molecular Weight: 459.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)C3CCCCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C28H39ClO3/c1-27-13-11-21(32-26(31)18-7-5-3-4-6-8-18)16-20(27)9-10-22-23(27)12-14-28(2)24(22)15-19(17-30)25(28)29/h9,17-18,21-24H,3-8,10-16H2,1-2H3/t21-,22+,23-,24-,27-,28-/m0/s1

Standard InChI Key:  FGVMULFMQSTKJW-UAGBHOFDSA-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: 459.07

Molecular Weight (Monoisotopic): 458.2588

AlogP: 7.13

#Rotatable Bonds: 3

Polar Surface Area: 43.37

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.20

Np Likeness Score: 1.22

References

1. Bratoeff E, Garrido M, Ramírez-Apan T, Heuze Y, Sánchez A, Soriano J, Cabeza M..  (2014)  Effect of dehydroepiandrosterone derivatives on the activity of 5α-reductase isoenzymes and on cancer cell line PC-3.,  22  (21): [PMID:25261928] [10.1016/j.bmc.2014.08.019]

Source

Source(1):

• Scientific Literature