ID: ALA3342899

Max Phase: Preclinical

Molecular Formula: C29H38N2O3

Molecular Weight: 462.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)C3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C29H38N2O3/c1-28-11-9-22(34-27(33)19-5-3-4-6-19)16-21(28)7-8-23-24(28)10-12-29(2)25(23)15-20(17-32)26(29)31-14-13-30-18-31/h7,13-14,17-19,22-25H,3-6,8-12,15-16H2,1-2H3/t22-,23+,24-,25-,28-,29-/m0/s1

Standard InChI Key:  HBBMLSMHWYRBQF-UMALJDHNSA-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: 462.63

Molecular Weight (Monoisotopic): 462.2882

AlogP: 5.97

#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: 4.45

CX LogD: 4.43

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: 0.79

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