2-chloro-N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]acetamide

Inhibitor information

CovInDB Inhibitor
CI005270
Name
2-chloro-N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]acetamide
Molecular Formula
C25H22ClN3O3
Molecular Weight
447.1349692 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
2-chloro-N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]acetamide
InChI
InChI=1S/C25H22ClN3O3/c26-15-25(31)27-20-10-6-18(7-11-20)16-29-21(17-30)14-24(28-29)19-8-12-23(13-9-19)32-22-4-2-1-3-5-22/h1-14,30H,15-17H2,(H,27,31)
InChI Key
VAJNCPNDWPSXKS-UHFFFAOYSA-N
Canonical SMILES
O=C(CCl)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

447.1349692 g/mol

Computed by RDKit

logP

4.293

Computed by ALOGPS

logS

-5.248

Computed by ALOGPS

Heavy Atom Count

32

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

76.38 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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ZC2075792

Similarity Score: 0.57



Similar Natural compounds

No similar natural compounds found for this inhibitor.