(E)-N-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006033
- Name
- (E)-N-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- Molecular Formula
- C20H21N7O2
- Molecular Weight
- 391.1756729 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[6-[[1-[2-(methylamino)-2-oxo-ethyl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]but-2-enamide
- InChI
- InChI=1S/C20H21N7O2/c1-3-5-19(28)26-15-7-4-6-14(8-15)17-9-18(23-13-22-17)25-16-10-24-27(11-16)12-20(29)21-2/h3-11,13H,12H2,1-2H3,(H,21,29)(H,26,28)(H,22,23,25)/b5-3+
- InChI Key
- WDZNVHOJQHOYKX-HWKANZROSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
391.1756729 g/mol
Computed by RDKit
- logP
-
1.723
Computed by ALOGPS
- logS
-
-3.652
Computed by ALOGPS
- Heavy Atom Count
-
29
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.