ID: ALA3342894

Max Phase: Preclinical

Molecular Formula: C27H37ClO3

Molecular Weight: 445.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)C3CCCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(Cl)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C27H37ClO3/c1-26-12-10-20(31-25(30)17-6-4-3-5-7-17)15-19(26)8-9-21-22(26)11-13-27(2)23(21)14-18(16-29)24(27)28/h8,16-17,20-23H,3-7,9-15H2,1-2H3/t20-,21+,22-,23-,26-,27-/m0/s1

Standard InChI Key:  NSEXHJUZKUFLEJ-SXUTZIHKSA-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: 445.04

Molecular Weight (Monoisotopic): 444.2431

AlogP: 6.74

#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: 5.73

CX LogD: 5.73

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.27

Np Likeness Score: 1.26

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