3-[3-Carbamoyl-5-[[4-(2-pyridinyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000463
- Name
- 3-[3-Carbamoyl-5-[[4-(2-pyridinyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
- Molecular Formula
- C22H26N4O3
- Molecular Weight
- 394.5 g/mol
- Structure
-
- IUPAC Name
- ethyl(E)-3-[3-carbamoyl-5-[[4-(2-pyridyl)piperazin-1-yl]methyl]phenyl]prop-2-enoate
- InChI
- InChI=1S/C22H26N4O3/c1-2-29-21(27)7-6-17-13-18(15-19(14-17)22(23)28)16-25-9-11-26(12-10-25)20-5-3-4-8-24-20/h3-8,13-15H,2,9-12,16H2,1H3,(H2,23,28)/b7-6+
- InChI Key
- GKPVTQTVQVPDLH-VOTSOKGWSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(CN2CCN(c3ccccn3)CC2)cc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
394.5 g/mol
Computed by RDKit
- logP
-
2.35
Computed by ALOGPS
- logS
-
-3.79
Computed by ALOGPS
- Heavy Atom Count
-
29
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
-
88.76 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 |
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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.