6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI004728
- Name
- 6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)-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-7-(2-fluoro-6-hydroxy-phenyl)-1-(2-isopropylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
- InChI
- InChI=1S/C30H29ClFN5O3/c1-5-25(39)35-13-14-36(18(4)16-35)28-20-15-21(31)27(26-22(32)10-8-12-24(26)38)33-29(20)37(30(40)34-28)23-11-7-6-9-19(23)17(2)3/h5-12,15,17-18,38H,1,13-14,16H2,2-4H3/t18-/m0/s1
- InChI Key
- PLWUHRVBTOATQZ-SFHVURJKSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)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
-
4.45
Computed by ALOGPS
- logS
-
-4.32
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.