N-[3-[[2-(2-methoxyanilino)-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007662
- Name
- N-[3-[[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-[3-[[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)26-18-8-6-7-16(13-18)15-29-22(31)12-11-17-14-25-24(28-23(17)29)27-19-9-4-5-10-20(19)32-2/h3-14H,1,15H2,2H3,(H,26,30)(H,25,27,28)
- InChI Key
- RJIFVBRFONSARI-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccccc4OC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
427.1644395 g/mol
Computed by RDKit
- logP
-
2.88
Computed by ALOGPS
- logS
-
-4.23
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
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bioactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.