N-[(3-methylisoxazol-5-yl)methyl]-N-(4-phenylthiazol-2-yl)prop-2-enamide

Inhibitor information

CovInDB Inhibitor
CI005211
Name
N-[(3-methylisoxazol-5-yl)methyl]-N-(4-phenylthiazol-2-yl)prop-2-enamide
Molecular Formula
C17H15N3O2S
Molecular Weight
325.0884977 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
N-[(3-methylisoxazol-5-yl)methyl]-N-(4-phenylthiazol-2-yl)prop-2-enamide
InChI
InChI=1S/C17H15N3O2S/c1-3-16(21)20(10-14-9-12(2)19-22-14)17-18-15(11-23-17)13-7-5-4-6-8-13/h3-9,11H,1,10H2,2H3
InChI Key
QTXKMZWSNNBMRC-UHFFFAOYSA-N
Canonical SMILES
C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccccc2)cs1
Cocrystal structures
6MHD


Calculated Properties

Molecular Weight

325.0884977 g/mol

Computed by RDKit

logP

3.304

Computed by ALOGPS

logS

-4.688

Computed by ALOGPS

Heavy Atom Count

23

Computed by RDKit

Ring Count

3

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

5

Computed by RDKit

Topological Polar Surface Area

59.23 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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ZC1085171

Similarity Score: 0.56

ZC2073768

Similarity Score: 0.52



Similar Natural compounds

No similar natural compounds found for this inhibitor.