(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003708
- Name
- (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
- Molecular Formula
- C25H24N6O2
- Molecular Weight
- 440.2 g/mol
- Structure
-
- IUPAC Name
- (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
- InChI
- InChI=1S/C25H24N6O2/c1-31(2)14-6-9-24(32)30-23-15-21-22(16-26-23)27-17-28-25(21)29-18-10-12-20(13-11-18)33-19-7-4-3-5-8-19/h3-13,15-17H,14H2,1-2H3,(H,26,30,32)(H,27,28,29)/b9-6+
- InChI Key
- HNYGKXWZBOTZFA-RMKNXTFCSA-N
- Canonical SMILES
- CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
440.2 g/mol
Computed by RDKit
- logP
-
3.9
Computed by ALOGPS
- logS
-
-4.71
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
92.27 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.