N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007655
- Name
- N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- Molecular Formula
- C29H31N7O3
- Molecular Weight
- 525.2488379 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C29H31N7O3/c1-4-26(37)31-22-7-5-6-20(16-22)19-36-27(38)11-8-21-18-30-29(33-28(21)36)32-24-10-9-23(17-25(24)39-3)35-14-12-34(2)13-15-35/h4-11,16-18H,1,12-15,19H2,2-3H3,(H,31,37)(H,30,32,33)
- InChI Key
- IIFSGFVQORZFIN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
525.2488379 g/mol
Computed by RDKit
- logP
-
3.32
Computed by ALOGPS
- logS
-
-4.05
Computed by ALOGPS
- Heavy Atom Count
-
39
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
-
104.62 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
bioactivity
| Object | Object Type | Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.