N-[(1-methylindazol-3-yl)methyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008034
- Name
- N-[(1-methylindazol-3-yl)methyl]prop-2-enamide
- Molecular Formula
- C12H13N3O
- Molecular Weight
- 215.105862 g/mol
- Structure
-
- IUPAC Name
- N-[(1-methylindazol-3-yl)methyl]prop-2-enamide
- InChI
- InChI=1S/C12H13N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h3-7H,1,8H2,2H3,(H,13,16)
- InChI Key
- KLNGWAQIUXPPOF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)NCc1nn(C)c2ccccc12
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
215.105862 g/mol
Computed by RDKit
- logP
-
1.56
Computed by ALOGPS
- logS
-
-2.56
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 |
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reactivity
| Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.