6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(3-isopropyl-2-pyridyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI004736
- Name
- 6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(3-isopropyl-2-pyridyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
- Molecular Formula
- C29H28ClFN6O3
- Molecular Weight
- 562.19 g/mol
- Structure
-
- IUPAC Name
- 6-chloro-7-(2-fluoro-6-hydroxy-phenyl)-1-(3-isopropyl-2-pyridyl)-4-[(2S)-2-methyl-4-prop-2-enoyl-piperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
- InChI
- InChI=1S/C29H28ClFN6O3/c1-5-23(39)35-12-13-36(17(4)15-35)27-19-14-20(30)25(24-21(31)9-6-10-22(24)38)33-28(19)37(29(40)34-27)26-18(16(2)3)8-7-11-32-26/h5-11,14,16-17,38H,1,12-13,15H2,2-4H3/t17-/m0/s1
- InChI Key
- VBABZAIFYVBJHE-KRWDZBQOSA-N
- Canonical SMILES
- C=CC(=O)N1CCN(c2nc(=O)n(-c3ncccc3C(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
-
562.19 g/mol
Computed by RDKit
- logP
-
3.55
Computed by ALOGPS
- logS
-
-4.2
Computed by ALOGPS
- Heavy Atom Count
-
40
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
104.45 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.