(E)-N-[3-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001450
- Name
- (E)-N-[3-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
- Molecular Formula
- C24H24ClN7O2
- Molecular Weight
- 477.9 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-yl-pyrimidin-2-yl)amino]-4-methoxy-phenyl]-4-(dimethylamino)but-2-enamide
- InChI
- InChI=1S/C24H24ClN7O2/c1-31(2)11-6-8-22(33)28-16-9-10-21(34-3)19(13-16)29-24-26-15-18(25)23(30-24)17-14-27-32-12-5-4-7-20(17)32/h4-10,12-15H,11H2,1-3H3,(H,28,33)(H,26,29,30)/b8-6+
- InChI Key
- IZHDXWHHMHQBQI-SOFGYWHQSA-N
- Canonical SMILES
- COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
477.9 g/mol
Computed by RDKit
- logP
-
3.8
Computed by ALOGPS
- logS
-
-4.86
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
96.68 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | 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.