3-(3-Chloro-biphenyl-4-yl)-5-[1-(4-chloro-phenyl)-cyclobutyl]-4-methyl-4H-[1,2,4]triazole

ID: ALA494638

Chembl Id: CHEMBL494638

PubChem CID: 24857855

Max Phase: Preclinical

Molecular Formula: C25H21Cl2N3

Molecular Weight: 434.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(-c2ccc(-c3ccccc3)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1

Standard InChI:  InChI=1S/C25H21Cl2N3/c1-30-23(21-13-8-18(16-22(21)27)17-6-3-2-4-7-17)28-29-24(30)25(14-5-15-25)19-9-11-20(26)12-10-19/h2-4,6-13,16H,5,14-15H2,1H3

Standard InChI Key:  DLCWGHYEPISYHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA494638

   3-(3-Chloro-biphenyl-4-yl)-5-[1-(4-chloro-phenyl)-cyclobutyl]-4-methyl-4H-[1,2,4]triazole

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: 434.37

Molecular Weight (Monoisotopic): 433.1113

AlogP: 6.93

#Rotatable Bonds: 4

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.02

CX LogP: 7.04

CX LogD: 7.04

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.74

References

1. Zhu Y, Olson SH, Hermanowski-Vosatka A, Mundt S, Shah K, Springer M, Thieringer R, Wright S, Xiao J, Zokian H, Balkovec JM..  (2008)  4-Methyl-5-phenyl triazoles as selective inhibitors of 11beta-hydroxysteroid dehydrogenase type I.,  18  (11): [PMID:18440811] [10.1016/j.bmcl.2008.04.013]

2. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED..  (2021)  Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches.,  64  (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245]

Source

Source(1):

• Scientific Literature