3-(1H-indazol-3-yl)-N-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI007951
- Name
- 3-(1H-indazol-3-yl)-N-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
- Molecular Formula
- C23H23N7O3
- Molecular Weight
- 445.1862376 g/mol
- Structure
-
- IUPAC Name
- 3-(1H-indazol-3-yl)-N-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-5-(prop-2-enoylamino)benzamide
- InChI
- InChI=1S/C23H23N7O3/c1-3-21(31)25-17-11-15(22-19-6-4-5-7-20(19)27-28-22)10-16(12-17)23(32)24-13-18-14-30(29-26-18)8-9-33-2/h3-7,10-12,14H,1,8-9,13H2,2H3,(H,24,32)(H,25,31)(H,27,28)
- InChI Key
- XDSOXJBZJPXVKF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cc(C(=O)NCc2cn(CCOC)nn2)cc(-c2n[nH]c3ccccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
445.1862376 g/mol
Computed by RDKit
- logP
-
2.3
Computed by ALOGPS
- logS
-
-4.49
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
126.82 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.