N-[2-[(4-methoxyphenyl)methylcarbamoylamino]-3H-benzimidazol-5-yl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI005356
- Name
- N-[2-[(4-methoxyphenyl)methylcarbamoylamino]-3H-benzimidazol-5-yl]prop-2-enamide
- Molecular Formula
- C19H19N5O3
- Molecular Weight
- 365.1487895 g/mol
- Structure
-
- IUPAC Name
- N-[2-[(4-methoxyphenyl)methylcarbamoylamino]-3H-benzimidazol-5-yl]prop-2-enamide
- InChI
- InChI=1S/C19H19N5O3/c1-3-17(25)21-13-6-9-15-16(10-13)23-18(22-15)24-19(26)20-11-12-4-7-14(27-2)8-5-12/h3-10H,1,11H2,2H3,(H,21,25)(H3,20,22,23,24,26)
- InChI Key
- REAXNHFWKCRKAR-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
365.1487895 g/mol
Computed by RDKit
- logP
-
2.296
Computed by ALOGPS
- logS
-
-5.007
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
108.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.