N-[3-[[5-ethyl-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
- CI007652
- Name
- N-[3-[[5-ethyl-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
- C31H35N7O3
- Molecular Weight
- 553.280138 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[5-ethyl-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/C31H35N7O3/c1-5-22-17-29(40)38(20-21-8-7-9-23(16-21)33-28(39)6-2)30-25(22)19-32-31(35-30)34-26-11-10-24(18-27(26)41-4)37-14-12-36(3)13-15-37/h6-11,16-19H,2,5,12-15,20H2,1,3-4H3,(H,33,39)(H,32,34,35)
- InChI Key
- NJDDZEHHBDDDSU-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Cn2c(=O)cc(CC)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
553.280138 g/mol
Computed by RDKit
- logP
-
3.95
Computed by ALOGPS
- logS
-
-4.1
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
-
9
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 |
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.