2-chloro-5-cyano-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008089
- Name
- 2-chloro-5-cyano-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
- Molecular Formula
- C23H16ClN3O2
- Molecular Weight
- 401.0931044 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-5-cyano-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
- InChI
- InChI=1S/C23H16ClN3O2/c1-2-14-3-6-16(7-4-14)23-27-20-12-17(8-10-21(20)29-23)26-22(28)18-11-15(13-25)5-9-19(18)24/h3-12H,2H2,1H3,(H,26,28)
- InChI Key
- RJMOMHQUHNNXHP-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3cc(NC(=O)c4cc(C#N)ccc4Cl)ccc3o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
401.0931044 g/mol
Computed by RDKit
- logP
-
5.51
Computed by ALOGPS
- logS
-
-4.09
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
78.92 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.