2-chloro-N-[2-(4-ethylphenyl)-3-methyl-benzimidazol-5-yl]-5-nitro-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008079
- Name
- 2-chloro-N-[2-(4-ethylphenyl)-3-methyl-benzimidazol-5-yl]-5-nitro-benzamide
- Molecular Formula
- C23H19ClN4O3
- Molecular Weight
- 434.1145681 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-ethylphenyl)-3-methyl-benzimidazol-5-yl]-5-nitro-benzamide
- InChI
- InChI=1S/C23H19ClN4O3/c1-3-14-4-6-15(7-5-14)22-26-20-11-8-16(12-21(20)27(22)2)25-23(29)18-13-17(28(30)31)9-10-19(18)24/h4-13H,3H2,1-2H3,(H,25,29)
- InChI Key
- MHEJOGKKTNUSDE-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2C)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
434.1145681 g/mol
Computed by RDKit
- logP
-
5.31
Computed by ALOGPS
- logS
-
-5.39
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
90.06 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.