N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-iodo-5-nitro-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008093
- Name
- N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-iodo-5-nitro-benzamide
- Molecular Formula
- C22H16IN3O4
- Molecular Weight
- 513.018554 g/mol
- Structure
-
- IUPAC Name
- N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-2-iodo-5-nitro-benzamide
- InChI
- InChI=1S/C22H16IN3O4/c1-2-13-3-5-14(6-4-13)22-25-19-11-15(7-10-20(19)30-22)24-21(27)17-12-16(26(28)29)8-9-18(17)23/h3-12H,2H2,1H3,(H,24,27)
- InChI Key
- YBYPRHRZISAFEZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4I)ccc3o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
513.018554 g/mol
Computed by RDKit
- logP
-
5.43
Computed by ALOGPS
- logS
-
-4.91
Computed by ALOGPS
- Heavy Atom Count
-
30
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
-
98.27 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
ADMET
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.