1-[6-(2-bromoacetyl)-1H-benzimidazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
Inhibitor information
- CovInDB Inhibitor
- CI005359
- Name
- 1-[6-(2-bromoacetyl)-1H-benzimidazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
- Molecular Formula
- C18H17BrN4O3
- Molecular Weight
- 416.0484025 g/mol
- Structure
-
- IUPAC Name
- 1-[6-(2-bromoacetyl)-1H-benzimidazol-2-yl]-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C18H17BrN4O3/c1-26-13-5-2-11(3-6-13)10-20-18(25)23-17-21-14-7-4-12(16(24)9-19)8-15(14)22-17/h2-8H,9-10H2,1H3,(H3,20,21,22,23,25)
- InChI Key
- XVSXAXQJUZYECS-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(CNC(=O)Nc2nc3ccc(C(=O)CBr)cc3[nH]2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
416.0484025 g/mol
Computed by RDKit
- logP
-
2.814
Computed by ALOGPS
- logS
-
-5.038
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
-
6
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 |
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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.