2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-8-(1-prop-2-enoyl-4-piperidyl)pyrido[2,3-d]pyrimidin-7-one
Inhibitor information
- CovInDB Inhibitor
- CI004133
- Name
- 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-8-(1-prop-2-enoyl-4-piperidyl)pyrido[2,3-d]pyrimidin-7-one
- Molecular Formula
- C28H35N7O3
- Molecular Weight
- 517.28 g/mol
- Structure
-
- IUPAC Name
- 2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-8-(1-prop-2-enoyl-4-piperidyl)pyrido[2,3-d]pyrimidin-7-one
- InChI
- InChI=1S/C28H35N7O3/c1-5-25(36)34-10-8-20(9-11-34)35-26(37)16-19(2)22-18-29-28(31-27(22)35)30-23-7-6-21(17-24(23)38-4)33-14-12-32(3)13-15-33/h5-7,16-18,20H,1,8-15H2,2-4H3,(H,29,30,31)
- InChI Key
- YKMRXIKYBLKILE-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
517.28 g/mol
Computed by RDKit
- logP
-
3.32
Computed by ALOGPS
- logS
-
-3.82
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
95.83 Å2
Computed by RDKit
3D Structure
Show Warhead
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.