2-bromo-1-[1-(4-methoxyphenyl)benzimidazol-5-yl]ethanone
Inhibitor information
- CovInDB Inhibitor
- CI003064
- Name
- 2-bromo-1-[1-(4-methoxyphenyl)benzimidazol-5-yl]ethanone
- Molecular Formula
- C16H13BrN2O2
- Molecular Weight
- 344.02 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-1-[1-(4-methoxyphenyl)benzimidazol-5-yl]ethanone
- InChI
- InChI=1S/C16H13BrN2O2/c1-21-13-5-3-12(4-6-13)19-10-18-14-8-11(16(20)9-17)2-7-15(14)19/h2-8,10H,9H2,1H3
- InChI Key
- QKYMNYVMRXCALJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(-n2cnc3cc(C(=O)CBr)ccc32)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
344.02 g/mol
Computed by RDKit
- logP
-
3.36
Computed by ALOGPS
- logS
-
-4.07
Computed by ALOGPS
- Heavy Atom Count
-
21
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
44.12 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 |
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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.