N-[3-[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007665
- Name
- N-[3-[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C22H21N7O3
- Molecular Weight
- 431.1705875 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C22H21N7O3/c1-2-19(31)25-17-5-3-4-15(10-17)13-29-20(32)7-6-16-11-23-22(27-21(16)29)26-18-12-24-28(14-18)8-9-30/h2-7,10-12,14,30H,1,8-9,13H2,(H,25,31)(H,23,26,27)
- InChI Key
- HBLWKPGFWTXLPQ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4cnn(CCO)c4)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
431.1705875 g/mol
Computed by RDKit
- logP
-
1.56
Computed by ALOGPS
- logS
-
-3.32
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
126.96 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.