(E)-N-[2-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006038
- Name
- (E)-N-[2-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]but-2-enamide
- Molecular Formula
- C22H25N7O3
- Molecular Weight
- 435.2018877 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[2-[3-[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]-2-oxo-ethyl]but-2-enamide
- InChI
- InChI=1S/C22H25N7O3/c1-3-5-21(30)23-13-22(31)28-17-7-4-6-16(10-17)19-11-20(25-15-24-19)27-18-12-26-29(14-18)8-9-32-2/h3-7,10-12,14-15H,8-9,13H2,1-2H3,(H,23,30)(H,28,31)(H,24,25,27)/b5-3+
- InChI Key
- FCXNEIBWBBWHNP-HWKANZROSA-N
- Canonical SMILES
- C/C=C/C(=O)NCC(=O)Nc1cccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
435.2018877 g/mol
Computed by RDKit
- logP
-
1.867
Computed by ALOGPS
- logS
-
-4.37
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
123.06 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
selectivity
| Target | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
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.