N-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006018
- Name
- N-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- Molecular Formula
- C19H19N7O2
- Molecular Weight
- 377.1600228 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C19H19N7O2/c1-3-18(27)25-14-6-4-5-13(7-14)16-8-17(22-12-21-16)24-15-9-23-26(10-15)11-19(28)20-2/h3-10,12H,1,11H2,2H3,(H,20,28)(H,25,27)(H,21,22,24)
- InChI Key
- HEWMSBRCTLVBIF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
377.1600228 g/mol
Computed by RDKit
- logP
-
1.508
Computed by ALOGPS
- logS
-
-3.067
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
113.83 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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selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.