[4-[(E)-3-[benzyl(ethyl)amino]-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate

Inhibitor information

CovInDB Inhibitor
CI006130
Name
[4-[(E)-3-[benzyl(ethyl)amino]-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate
Molecular Formula
C32H30N2O4
Molecular Weight
506.2205574 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
[4-[(E)-3-[benzyl(ethyl)amino]-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate
InChI
InChI=1S/C32H30N2O4/c1-3-33(24-26-13-7-4-8-14-26)31(35)22-20-25-19-21-29(30(23-25)37-2)38-32(36)34(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-23H,3,24H2,1-2H3/b22-20+
InChI Key
KOURHYYDCUECQR-LSDHQDQOSA-N
Canonical SMILES
CCN(Cc1ccccc1)C(=O)/C=C/c1ccc(OC(=O)N(c2ccccc2)c2ccccc2)c(OC)c1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

506.2205574 g/mol

Computed by RDKit

logP

5.231

Computed by ALOGPS

logS

-6.397

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

4

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

9

Computed by RDKit

Topological Polar Surface Area

59.08 Å2

Computed by RDKit



3D Structure



targets

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

selectivity

Target Activity Type Relation Value Unit Assay Reference


Similar compounds in Virtual Screening library

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ZC2839079

Similarity Score: 0.60



Similar Natural compounds

No similar natural compounds found for this inhibitor.