3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one

Inhibitor information

CovInDB Inhibitor
CI005075
Name
3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one
Molecular Formula
C23H20N4O2
Molecular Weight
384.1586259 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-(4-phenylphenoxy)-1-(5-phenyltetrazol-2-yl)butan-2-one
InChI
InChI=1S/C23H20N4O2/c1-17(29-21-14-12-19(13-15-21)18-8-4-2-5-9-18)22(28)16-27-25-23(24-26-27)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3
InChI Key
SZNDOXIIBYLVGQ-UHFFFAOYSA-N
Canonical SMILES
CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccccc2)n1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

384.1586259 g/mol

Computed by RDKit

logP

4.349

Computed by ALOGPS

logS

-5.249

Computed by ALOGPS

Heavy Atom Count

29

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

69.9 Å2

Computed by RDKit



3D Structure



targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference

ADMET

Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

  Download

ZC81859

Similarity Score: 0.58

ZC29024

Similarity Score: 0.53

ZC2034398

Similarity Score: 0.51

ZC2035554

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.