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

ID: ALA4249204

Chembl Id: CHEMBL4249204

PubChem CID: 145983619

Max Phase: Preclinical

Molecular Formula: C34H36N2O3

Molecular Weight: 520.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@H](OC(=O)c3ccccc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=C(C=O)C[C@@H]12

Standard InChI:  InChI=1S/C34H36N2O3/c1-33-16-14-25(39-32(38)22-8-4-3-5-9-22)19-24(33)12-13-26-27(33)15-17-34(2)28(26)18-23(20-37)31(34)36-21-35-29-10-6-7-11-30(29)36/h3-12,20-21,25-28H,13-19H2,1-2H3/t25-,26+,27-,28-,33-,34-/m0/s1

Standard InChI Key:  HJCRWWBRFYUTLM-UAKXVESRSA-N

Alternative Forms

1. Parent:

   

   ALA4249204

   ---

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: 520.67

Molecular Weight (Monoisotopic): 520.2726

AlogP: 7.24

#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: 6.24

CX LogD: 6.24

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: 0.77

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