6-chloro-1-(2-ethyl-6-methyl-phenyl)-7-(2-fluoro-6-hydroxy-phenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI004735
- Name
- 6-chloro-1-(2-ethyl-6-methyl-phenyl)-7-(2-fluoro-6-hydroxy-phenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
- Molecular Formula
- C30H29ClFN5O3
- Molecular Weight
- 561.19 g/mol
- Structure
-
- IUPAC Name
- 6-chloro-1-(2-ethyl-6-methyl-phenyl)-7-(2-fluoro-6-hydroxy-phenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
- InChI
- InChI=1S/C30H29ClFN5O3/c1-5-19-10-7-9-17(3)27(19)37-29-20(15-21(31)26(33-29)25-22(32)11-8-12-23(25)38)28(34-30(37)40)36-14-13-35(16-18(36)4)24(39)6-2/h6-12,15,18,38H,2,5,13-14,16H2,1,3-4H3/t18-/m0/s1
- InChI Key
- ZFUNMZVZUXHIRA-SFHVURJKSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
561.19 g/mol
Computed by RDKit
- logP
-
4.33
Computed by ALOGPS
- logS
-
-4.39
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
91.56 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.