N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007659
- Name
- N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C30H31N7O4
- Molecular Weight
- 553.2437525 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C30H31N7O4/c1-4-27(39)32-23-7-5-6-21(16-23)19-37-28(40)11-8-22-18-31-30(34-29(22)37)33-25-10-9-24(17-26(25)41-3)36-14-12-35(13-15-36)20(2)38/h4-11,16-18H,1,12-15,19H2,2-3H3,(H,32,39)(H,31,33,34)
- InChI Key
- OKPSHIUYADZRMC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
553.2437525 g/mol
Computed by RDKit
- logP
-
3.08
Computed by ALOGPS
- logS
-
-3.9
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
121.69 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.