4-chloro-N3-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-N1-methyl-benzene-1,3-dicarboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008087
- Name
- 4-chloro-N3-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-N1-methyl-benzene-1,3-dicarboxamide
- Molecular Formula
- C24H20ClN3O3
- Molecular Weight
- 433.1193192 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N3-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-N1-methyl-benzene-1,3-dicarboxamide
- InChI
- InChI=1S/C24H20ClN3O3/c1-3-14-4-6-15(7-5-14)24-28-20-13-17(9-11-21(20)31-24)27-23(30)18-12-16(22(29)26-2)8-10-19(18)25/h4-13H,3H2,1-2H3,(H,26,29)(H,27,30)
- InChI Key
- NNWJERBJLLVTRW-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(=O)NC)ccc4Cl)ccc3o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
433.1193192 g/mol
Computed by RDKit
- logP
-
5.06
Computed by ALOGPS
- logS
-
-4.52
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
84.23 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.