[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate

Inhibitor information

CovInDB Inhibitor
CI006135
Name
[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate
Molecular Formula
C34H33N3O4
Molecular Weight
547.2471065 g/mol
Structure
2D structure
IUPAC Name
[4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] N,N-diphenylcarbamate
InChI
InChI=1S/C34H33N3O4/c1-40-32-25-27(18-20-33(38)36-23-21-35(22-24-36)26-28-11-5-2-6-12-28)17-19-31(32)41-34(39)37(29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-20,25H,21-24,26H2,1H3/b20-18+
InChI Key
ICKSGIYUZRTUTJ-CZIZESTLSA-N
Canonical SMILES
COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)ccc1OC(=O)N(c1ccccc1)c1ccccc1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

547.2471065 g/mol

Computed by RDKit

logP

4.756

Computed by ALOGPS

logS

-5.23

Computed by ALOGPS

Heavy Atom Count

41

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

8

Computed by RDKit

Topological Polar Surface Area

62.32 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


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Similar Natural compounds

No similar natural compounds found for this inhibitor.