17-(1H-Benzimidazole-1-yl)-16-formylandrosta-5,16-dien-3beta-yl-p-methylbenzoate

ID: ALA4241966

Chembl Id: CHEMBL4241966

PubChem CID: 145986174

Max Phase: Preclinical

Molecular Formula: C35H38N2O3

Molecular Weight: 534.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)C(n5cnc6ccccc65)=C(C=O)C[C@@H]43)C2)cc1

Standard InChI:  InChI=1S/C35H38N2O3/c1-22-8-10-23(11-9-22)33(39)40-26-14-16-34(2)25(19-26)12-13-27-28(34)15-17-35(3)29(27)18-24(20-38)32(35)37-21-36-30-6-4-5-7-31(30)37/h4-12,20-21,26-29H,13-19H2,1-3H3/t26-,27+,28-,29-,34-,35-/m0/s1

Standard InChI Key:  ZJGRZZAHEVMSRF-ADQWDUKTSA-N

Alternative Forms

1. Parent:

   

   ALA4241966

   ---

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

Calculated Properties

Molecular Weight: 534.70

Molecular Weight (Monoisotopic): 534.2882

AlogP: 7.55

#Rotatable Bonds: 4

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.95

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: 0.65

References

1. Arellano Y, Bratoeff E, Heuze Y, Bravo M, Soriano J, Cabeza M..  (2018)  Activity of steroid 4 and derivatives 4a-4f as inhibitors of the enzyme 5α-reductase 1.,  26  (14): [PMID:30007568] [10.1016/j.bmc.2018.06.030]

Source

Source(1):

• Scientific Literature