3-(3-Carbamoylphenyl)acrylic acid (2-pyridinyl)methyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000432
- Name
- 3-(3-Carbamoylphenyl)acrylic acid (2-pyridinyl)methyl ester
- Molecular Formula
- C16H14N2O3
- Molecular Weight
- 282.29 g/mol
- Structure
-
- IUPAC Name
- 2-pyridylmethyl(E)-3-(3-carbamoylphenyl)prop-2-enoate
- InChI
- InChI=1S/C16H14N2O3/c17-16(20)13-5-3-4-12(10-13)7-8-15(19)21-11-14-6-1-2-9-18-14/h1-10H,11H2,(H2,17,20)/b8-7+
- InChI Key
- NNNDPWCGVUUYTP-BQYQJAHWSA-N
- Canonical SMILES
- NC(=O)c1cccc(/C=C/C(=O)OCc2ccccn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
282.29 g/mol
Computed by RDKit
- logP
-
1.89
Computed by ALOGPS
- logS
-
-3.79
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
82.28 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.