N-[(1-methylindazol-6-yl)methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008032
- Name
- N-[(1-methylindazol-6-yl)methyl]prop-2-enamide
- Molecular Formula
- C12H13N3O
- Molecular Weight
- 215.105862 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylindazol-6-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H13N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h3-6,8H,1,7H2,2H3,(H,13,16)
- InChI Key
- RTOFFGSLFXJUGM-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1ccc2cnn(C)c2c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
215.105862 g/mol
Computed by RDKit
- logP
-
1.27
Computed by ALOGPS
- logS
-
-2.62
Computed by ALOGPS
- Heavy Atom Count
-
16
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
46.92 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
reactivity
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.