N-[4-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007669
- Name
- N-[4-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C24H21N5O3
- Molecular Weight
- 427.1644395 g/mol
- Structure
-
- IUPAC Name
- N-[4-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C24H21N5O3/c1-3-21(30)26-18-11-8-16(9-12-18)15-29-22(31)13-10-17-14-25-24(28-23(17)29)27-19-6-4-5-7-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)
- InChI Key
- RNSVBFGDIGZJJY-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.1644395 g/mol
Computed by RDKit
- logP
-
2.89
Computed by ALOGPS
- logS
-
-4.24
Computed by ALOGPS
- Heavy Atom Count
-
32
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.