3-(3-Carbamoylphenyl)-acrylic acid ethyl ester

Inhibitor information

CovInDB Inhibitor
CI000413
Name
3-(3-Carbamoylphenyl)-acrylic acid ethyl ester
Molecular Formula
C12H13NO3
Molecular Weight
219.24 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
ethyl(E)-3-(3-carbamoylphenyl)prop-2-enoate
InChI
InChI=1S/C12H13NO3/c1-2-16-11(14)7-6-9-4-3-5-10(8-9)12(13)15/h3-8H,2H2,1H3,(H2,13,15)/b7-6+
InChI Key
PCTAVPQJZOAOKC-VOTSOKGWSA-N
Canonical SMILES
CCOC(=O)/C=C/c1cccc(C(N)=O)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

219.24 g/mol

Computed by RDKit

logP

1.69

Computed by ALOGPS

logS

-3.21

Computed by ALOGPS

Heavy Atom Count

16

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

ZC20433

Similarity Score: 0.63

ZC1142354

Similarity Score: 0.55

ZC749734

Similarity Score: 0.54

ZC751108

Similarity Score: 0.54

ZC20396

Similarity Score: 0.51

ZC21114

Similarity Score: 0.51

ZC59312

Similarity Score: 0.51

ZC63203

Similarity Score: 0.51

ZC195373

Similarity Score: 0.51



Similar Natural compounds

No similar natural compounds found for this inhibitor.