2-chloro-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008073
- Name
- 2-chloro-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- Molecular Formula
- C20H11Cl2N3O4
- Molecular Weight
- 427.0126612 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- InChI
- InChI=1S/C20H11Cl2N3O4/c21-12-3-1-2-11(8-12)20-24-17-9-13(4-7-18(17)29-20)23-19(26)15-10-14(25(27)28)5-6-16(15)22/h1-10H,(H,23,26)
- InChI Key
- AYHACFSFXKCYBD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.0126612 g/mol
Computed by RDKit
- logP
-
5.39
Computed by ALOGPS
- logS
-
-4.83
Computed by ALOGPS
- Heavy Atom Count
-
29
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
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.