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

Inhibitor information

CovInDB Inhibitor
CI005266
Name
N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]prop-2-enamide
Molecular Formula
C26H23N3O3
Molecular Weight
425.1739416 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[4-[[5-(hydroxymethyl)-3-(4-phenoxyphenyl)pyrazol-1-yl]methyl]phenyl]prop-2-enamide
InChI
InChI=1S/C26H23N3O3/c1-2-26(31)27-21-12-8-19(9-13-21)17-29-22(18-30)16-25(28-29)20-10-14-24(15-11-20)32-23-6-4-3-5-7-23/h2-16,30H,1,17-18H2,(H,27,31)
InChI Key
ZQVLAPYVYUARKV-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

425.1739416 g/mol

Computed by RDKit

logP

4.263

Computed by ALOGPS

logS

-5.789

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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ZC2036165

Similarity Score: 0.55



Similar Natural compounds

No similar natural compounds found for this inhibitor.