5-Butyl-4-[2'-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2-o-tolyl-2,4-dihydro-[1,2,4]triazol-3-one

ID: ALA83180

Chembl Id: CHEMBL83180

PubChem CID: 14956738

Max Phase: Preclinical

Molecular Formula: C27H27N7O

Molecular Weight: 465.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1nn(-c2ccccc2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C27H27N7O/c1-3-4-13-25-30-34(24-12-8-5-9-19(24)2)27(35)33(25)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)26-28-31-32-29-26/h5-12,14-17H,3-4,13,18H2,1-2H3,(H,28,29,31,32)

Standard InChI Key:  NQNQDDDEXLGJHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA83180

   5-butyl-2-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one

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: 465.56

Molecular Weight (Monoisotopic): 465.2277

AlogP: 4.58

#Rotatable Bonds: 8

Polar Surface Area: 94.28

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.85

CX Basic pKa: ┄

CX LogP: 7.61

CX LogD: 6.35

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.14

References

1. Chang LL, Ashton WT, Flanagan KL, Strelitz RA, MacCoss M, Greenlee WJ, Chang RS, Lotti VJ, Faust KA, Chen TB..  (1993)  Triazolinones as nonpeptide angiotensin II antagonists. 1. Synthesis and evaluation of potent 2,4,5-trisubstituted triazolinones.,  36  (17): [PMID:8355255] [10.1021/jm00069a015]

2. Parate A, Chaturvedi SC.  (2010)  Structural insights for 3H-1, -2, -4 triazolinones as angiotensin II receptor antagonists using QSAR techniques,  19  (4): [10.1007/s00044-009-9197-5]

Source

Source(1):

• Scientific Literature