N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007664
- Name
- N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C23H23N7O3
- Molecular Weight
- 445.1862376 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C23H23N7O3/c1-3-20(31)26-18-6-4-5-16(11-18)14-30-21(32)8-7-17-12-24-23(28-22(17)30)27-19-13-25-29(15-19)9-10-33-2/h3-8,11-13,15H,1,9-10,14H2,2H3,(H,26,31)(H,24,27,28)
- InChI Key
- NCJJDVHINLNCBC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCOC)c4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
445.1862376 g/mol
Computed by RDKit
- logP
-
2.01
Computed by ALOGPS
- logS
-
-3.6
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
9
Computed by RDKit
- Topological Polar Surface Area
-
115.96 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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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.