4-chloro-N1-[(3,4-difluorophenyl)methyl]-6-fluoro-N3-[2-(m-tolyl)-1,3-benzoxazol-5-yl]benzene-1,3-dicarboxamide
Inhibitor information
- CovInDB Inhibitor
- CI008225
- Name
- 4-chloro-N1-[(3,4-difluorophenyl)methyl]-6-fluoro-N3-[2-(m-tolyl)-1,3-benzoxazol-5-yl]benzene-1,3-dicarboxamide
- Molecular Formula
- C29H19ClF3N3O3
- Molecular Weight
- 549.1067038 g/mol
- Structure
-
- IUPAC Name
- 4-chloro-N1-[(3,4-difluorophenyl)methyl]-6-fluoro-N3-[2-(m-tolyl)-1,3-benzoxazol-5-yl]benzene-1,3-dicarboxamide
- InChI
- InChI=1S/C29H19ClF3N3O3/c1-15-3-2-4-17(9-15)29-36-25-11-18(6-8-26(25)39-29)35-28(38)19-12-20(23(32)13-21(19)30)27(37)34-14-16-5-7-22(31)24(33)10-16/h2-13H,14H2,1H3,(H,34,37)(H,35,38)
- InChI Key
- XBJNVKSFYGKANY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(-c2nc3cc(NC(=O)c4cc(C(=O)NCc5ccc(F)c(F)c5)c(F)cc4Cl)ccc3o2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
549.1067038 g/mol
Computed by RDKit
- logP
-
6.09
Computed by ALOGPS
- logS
-
-4.9
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
84.23 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.