1-[5-(4-chlorophenyl)tetrazol-2-yl]-3-(4-phenylphenoxy)butan-2-one

Inhibitor information

CovInDB Inhibitor
CI005080
Name
1-[5-(4-chlorophenyl)tetrazol-2-yl]-3-(4-phenylphenoxy)butan-2-one
Molecular Formula
C23H19ClN4O2
Molecular Weight
418.1196535 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
1-[5-(4-chlorophenyl)tetrazol-2-yl]-3-(4-phenylphenoxy)butan-2-one
InChI
InChI=1S/C23H19ClN4O2/c1-16(30-21-13-9-18(10-14-21)17-5-3-2-4-6-17)22(29)15-28-26-23(25-27-28)19-7-11-20(24)12-8-19/h2-14,16H,15H2,1H3
InChI Key
JCRFGKRHKNKPCL-UHFFFAOYSA-N
Canonical SMILES
CC(Oc1ccc(-c2ccccc2)cc1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

418.1196535 g/mol

Computed by RDKit

logP

4.864

Computed by ALOGPS

logS

-5.948

Computed by ALOGPS

Heavy Atom Count

30

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

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ZC293010

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ZC81859

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ZC106120

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ZC603378

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.