1-(6-cyano-1H-benzimidazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
Inhibitor information
- CovInDB Inhibitor
- CI005361
- Name
- 1-(6-cyano-1H-benzimidazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- Molecular Formula
- C17H15N5O2
- Molecular Weight
- 321.1225747 g/mol
- Structure
-
- IUPAC Name
- 1-(6-cyano-1H-benzimidazol-2-yl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C17H15N5O2/c1-24-13-5-2-11(3-6-13)10-19-17(23)22-16-20-14-7-4-12(9-18)8-15(14)21-16/h2-8H,10H2,1H3,(H3,19,20,21,22,23)
- InChI Key
- OXUHSEHDIICKDN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CNC(=O)Nc2nc3ccc(C#N)cc3[nH]2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
321.1225747 g/mol
Computed by RDKit
- logP
-
2.284
Computed by ALOGPS
- logS
-
-4.82
Computed by ALOGPS
- Heavy Atom Count
-
24
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
102.83 Å2
Computed by RDKit
3D Structure
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.