3-[3-Carbamoyl-5-[[4-(2-pyrimidinyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000327
- Name
- 3-[3-Carbamoyl-5-[[4-(2-pyrimidinyl)piperazino]methyl]phenyl]acrylic acid ethyl ester
- Molecular Formula
- C21H25N5O3
- Molecular Weight
- 395.5 g/mol
- Structure
-
- IUPAC Name
- ethyl(E)-3-[3-carbamoyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]prop-2-enoate
- InChI
- InChI=1S/C21H25N5O3/c1-2-29-19(27)5-4-16-12-17(14-18(13-16)20(22)28)15-25-8-10-26(11-9-25)21-23-6-3-7-24-21/h3-7,12-14H,2,8-11,15H2,1H3,(H2,22,28)/b5-4+
- InChI Key
- LXPHSQXYWQAJQK-SNAWJCMRSA-N
- Canonical SMILES
- CCOC(=O)/C=C/c1cc(CN2CCN(c3ncccn3)CC2)cc(C(N)=O)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
395.5 g/mol
Computed by RDKit
- logP
-
1.52
Computed by ALOGPS
- logS
-
-3.56
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
101.65 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.