ID: ALA3342897

Max Phase: Preclinical

Molecular Formula: C27H34N2O3

Molecular Weight: 434.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C27H34N2O3/c1-26-9-7-20(32-25(31)17-3-4-17)14-19(26)5-6-21-22(26)8-10-27(2)23(21)13-18(15-30)24(27)29-12-11-28-16-29/h5,11-12,15-17,20-23H,3-4,6-10,13-14H2,1-2H3/t20-,21+,22-,23-,26-,27-/m0/s1

Standard InChI Key:  SFCWPVLKVVCRCO-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: 434.58

Molecular Weight (Monoisotopic): 434.2569

AlogP: 5.19

#Rotatable Bonds: 4

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.10

CX LogP: 3.56

CX LogD: 3.54

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: 0.86

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