1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-ynoyl-1H-benzimidazol-2-yl)urea
Inhibitor information
- CovInDB Inhibitor
- CI005357
- Name
- 1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-ynoyl-1H-benzimidazol-2-yl)urea
- Molecular Formula
- C19H16N4O3
- Molecular Weight
- 348.1222404 g/mol
- Structure
-
- IUPAC Name
- 1-[(4-methoxyphenyl)methyl]-3-(6-prop-2-ynoyl-1H-benzimidazol-2-yl)urea
- InChI
- InChI=1S/C19H16N4O3/c1-3-17(24)13-6-9-15-16(10-13)22-18(21-15)23-19(25)20-11-12-4-7-14(26-2)8-5-12/h1,4-10H,11H2,2H3,(H3,20,21,22,23,25)
- InChI Key
- HQQPNJNVOJSPIT-UHFFFAOYSA-N
- Canonical SMILES
- C#CC(=O)c1ccc2nc(NC(=O)NCc3ccc(OC)cc3)[nH]c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
348.1222404 g/mol
Computed by RDKit
- logP
-
2.58
Computed by ALOGPS
- logS
-
-4.758
Computed by ALOGPS
- Heavy Atom Count
-
26
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
-
5
Computed by RDKit
- Topological Polar Surface Area
-
96.11 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
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.