N-[[1-(3-chloro-4-fluoro-phenyl)triazol-4-yl]methyl]-3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007952
- Name
- N-[[1-(3-chloro-4-fluoro-phenyl)triazol-4-yl]methyl]-3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)benzamide
- Molecular Formula
- C26H19ClFN7O2
- Molecular Weight
- 515.1272787 g/mol
- Structure
-
- IUPAC Name
- N-[[1-(3-chloro-4-fluoro-phenyl)triazol-4-yl]methyl]-3-(1H-indazol-3-yl)-5-(prop-2-enoylamino)benzamide
- InChI
- InChI=1S/C26H19ClFN7O2/c1-2-24(36)30-17-10-15(25-20-5-3-4-6-23(20)32-33-25)9-16(11-17)26(37)29-13-18-14-35(34-31-18)19-7-8-22(28)21(27)12-19/h2-12,14H,1,13H2,(H,29,37)(H,30,36)(H,32,33)
- InChI Key
- OXYAUDYQQGOREP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(C(=O)NCc2cn(-c3ccc(F)c(Cl)c3)nn2)cc(-c2n[nH]c3ccccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
515.1272787 g/mol
Computed by RDKit
- logP
-
4.05
Computed by ALOGPS
- logS
-
-5.27
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
117.59 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.