2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitro-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008084
- Name
- 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitro-benzamide
- Molecular Formula
- C22H16ClN3O4
- Molecular Weight
- 421.0829337 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-5-nitro-benzamide
- InChI
- InChI=1S/C22H16ClN3O4/c1-12-9-19-20(10-13(12)2)30-22(25-19)14-3-5-15(6-4-14)24-21(27)17-11-16(26(28)29)7-8-18(17)23/h3-11H,1-2H3,(H,24,27)
- InChI Key
- WAZYUDWPQWJPCQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc2nc(-c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3)oc2cc1C
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
421.0829337 g/mol
Computed by RDKit
- logP
-
5.32
Computed by ALOGPS
- logS
-
-4.74
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
-
4
Computed by RDKit
- Topological Polar Surface Area
-
98.27 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.