3-[3-Carbamoyl-5-[[4-(2-cyanophenyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000324
- Name
- 3-[3-Carbamoyl-5-[[4-(2-cyanophenyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
- Molecular Formula
- C24H26N4O3
- Molecular Weight
- 418.5 g/mol
- Structure
-
- IUPAC Name
- ethyl(E)-3-[3-carbamoyl-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate
- InChI
- InChI=1S/C24H26N4O3/c1-2-31-23(29)8-7-18-13-19(15-21(14-18)24(26)30)17-27-9-11-28(12-10-27)22-6-4-3-5-20(22)16-25/h3-8,13-15H,2,9-12,17H2,1H3,(H2,26,30)/b8-7+
- InChI Key
- RRZDQHWKSOIWSO-BQYQJAHWSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(CN2CCN(c3ccccc3C#N)CC2)cc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
418.5 g/mol
Computed by RDKit
- logP
-
2.8
Computed by ALOGPS
- logS
-
-4.1
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
99.66 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.