[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
-
- 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
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selectivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.