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

ID: ALA85876

Chembl Id: CHEMBL85876

PubChem CID: 10275744

Max Phase: Preclinical

Molecular Formula: C26H25N7O

Molecular Weight: 451.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25N7O/c1-2-3-13-24-29-33(21-9-5-4-6-10-21)26(34)32(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25-27-30-31-28-25/h4-12,14-17H,2-3,13,18H2,1H3,(H,27,28,30,31)

Standard InChI Key:  KYTVRGJDSRRIEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA85876

   5-butyl-2-phenyl-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: 451.53

Molecular Weight (Monoisotopic): 451.2121

AlogP: 4.27

#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: 7.11

CX LogD: 5.85

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.15

References

1. Huang HC, Reitz DB, Chamberlain TS, Olins GM, Corpus VM, McMahon EG, Palomo MA, Koepke JP, Smits GJ, McGraw DE..  (1993)  Synthesis and structure-activity relationships of nonpeptide, potent triazolone-based angiotensin II receptor antagonists.,  36  (15): [PMID:8340920] [10.1021/jm00067a015]

2. 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]

3. Parate A, Chaturvedi SC.  (2012)  Predicting 3H-1,2,4-triazolinones as angiotensin II receptor antagonists: 2D and 3D QSAR by kNN-molecular field analysis approach,  21  (7): [10.1007/s00044-011-9622-4]

4. 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