3-(2-Methyl-5-carbamoylphenyl)acrylic acid ethyl ester

Inhibitor information

CovInDB Inhibitor
CI000390
Name
3-(2-Methyl-5-carbamoylphenyl)acrylic acid ethyl ester
Molecular Formula
C13H15NO3
Molecular Weight
233.26 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
ethyl(E)-3-(5-carbamoyl-2-methyl-phenyl)prop-2-enoate
InChI
InChI=1S/C13H15NO3/c1-3-17-12(15)7-6-10-8-11(13(14)16)5-4-9(10)2/h4-8H,3H2,1-2H3,(H2,14,16)/b7-6+
InChI Key
VYGIVLFYVKJJLR-VOTSOKGWSA-N
Canonical SMILES
CCOC(=O)/C=C/c1cc(C(N)=O)ccc1C
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

233.26 g/mol

Computed by RDKit

logP

2.01

Computed by ALOGPS

logS

-3.2

Computed by ALOGPS

Heavy Atom Count

17

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

3

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

69.39 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

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


Similar compounds in Virtual Screening library

  Download

ZC749543

Similarity Score: 0.51

ZC752834

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.