2-chloro-N-[2-(3-fluoro-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008075
- Name
- 2-chloro-N-[2-(3-fluoro-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- Molecular Formula
- C21H13ClFN3O5
- Molecular Weight
- 441.0527764 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(3-fluoro-4-methoxy-phenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide
- InChI
- InChI=1S/C21H13ClFN3O5/c1-30-18-6-2-11(8-16(18)23)21-25-17-9-12(3-7-19(17)31-21)24-20(27)14-10-13(26(28)29)4-5-15(14)22/h2-10H,1H3,(H,24,27)
- InChI Key
- RKMDRKRDEJNITB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
441.0527764 g/mol
Computed by RDKit
- logP
-
4.9
Computed by ALOGPS
- logS
-
-4.59
Computed by ALOGPS
- Heavy Atom Count
-
31
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
-
107.5 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.