3-(3-Furan-2-yl-3-oxo-propenyl)-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI000391
- Name
- 3-(3-Furan-2-yl-3-oxo-propenyl)-benzamide
- Molecular Formula
- C14H11NO3
- Molecular Weight
- 241.24 g/mol
- Structure
-
- IUPAC Name
- 3-[(E)-3-(2-furyl)-3-oxo-prop-1-enyl]benzamide
- InChI
- InChI=1S/C14H11NO3/c15-14(17)11-4-1-3-10(9-11)6-7-12(16)13-5-2-8-18-13/h1-9H,(H2,15,17)/b7-6+
- InChI Key
- KGDWOFCVTQYMIH-VOTSOKGWSA-N
- Canonical SMILES
- NC(=O)c1cccc(/C=C/C(=O)c2ccco2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
241.24 g/mol
Computed by RDKit
- logP
-
1.95
Computed by ALOGPS
- logS
-
-3.64
Computed by ALOGPS
- Heavy Atom Count
-
18
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
73.3 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.