(E)-N-[3-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]but-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007667
- Name
- (E)-N-[3-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]but-2-enamide
- Molecular Formula
- C25H23N5O3
- Molecular Weight
- 441.1800896 g/mol
- Structure
-
- IUPAC Name
- (E)-N-[3-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]but-2-enamide
- InChI
- InChI=1S/C25H23N5O3/c1-3-7-22(31)27-19-9-6-8-17(14-19)16-30-23(32)13-12-18-15-26-25(29-24(18)30)28-20-10-4-5-11-21(20)33-2/h3-15H,16H2,1-2H3,(H,27,31)(H,26,28,29)/b7-3+
- InChI Key
- AOWCVPFOPDCWRU-XVNBXDOJSA-N
- Canonical SMILES
- C/C=C/C(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
441.1800896 g/mol
Computed by RDKit
- logP
-
3.46
Computed by ALOGPS
- logS
-
-4.28
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
-
7
Computed by RDKit
- Topological Polar Surface Area
-
98.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | 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.