2-chloro-N-[2-(6-ethyl-3-pyridyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008077
- Name
- 2-chloro-N-[2-(6-ethyl-3-pyridyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- Molecular Formula
- C21H15ClN4O4
- Molecular Weight
- 422.0781826 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(6-ethyl-3-pyridyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- InChI
- InChI=1S/C21H15ClN4O4/c1-2-13-4-3-12(11-23-13)21-25-18-9-14(5-8-19(18)30-21)24-20(27)16-10-15(26(28)29)6-7-17(16)22/h3-11H,2H2,1H3,(H,24,27)
- InChI Key
- DBWUUVVUXKTOAW-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
422.0781826 g/mol
Computed by RDKit
- logP
-
5.01
Computed by ALOGPS
- logS
-
-4.47
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
111.16 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
| Activity Type | Relation | Value | Unit | 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.