2-chloro-N-[4-(2-hydroxyphenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]acetamide

Inhibitor information

CovInDB Inhibitor
CI005218
Name
2-chloro-N-[4-(2-hydroxyphenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]acetamide
Molecular Formula
C16H14ClN3O3S
Molecular Weight
363.04444 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-chloro-N-[4-(2-hydroxyphenyl)thiazol-2-yl]-N-[(3-methylisoxazol-5-yl)methyl]acetamide
InChI
InChI=1S/C16H14ClN3O3S/c1-10-6-11(23-19-10)8-20(15(22)7-17)16-18-13(9-24-16)12-4-2-3-5-14(12)21/h2-6,9,21H,7-8H2,1H3
InChI Key
FCWQIJGQLFKUDK-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(CN(C(=O)CCl)c2nc(-c3ccccc3O)cs2)on1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

363.04444 g/mol

Computed by RDKit

logP

3.227

Computed by ALOGPS

logS

-3.957

Computed by ALOGPS

Heavy Atom Count

24

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

6

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

79.46 Å2

Computed by RDKit



3D Structure



targets

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

bioactivity

Object Object Type Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2539084

Similarity Score: 0.52

ZC2539145

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.