JAK inhibitor I   Click here for help

GtoPdb Ligand ID: 5992

Synonyms: CMP-6
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 61.54
Molecular weight 309.13
XLogP 3.79
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C
Isomeric SMILES Fc1ccc2c(c1)c1c(=O)[nH]ccc1c1c2[nH]c(n1)C(C)(C)C
InChI InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChI Key VNDWQCSOSCCWIP-UHFFFAOYSA-N
References
1. Anastassiadis T, Deacon SW, Devarajan K, Ma H, Peterson JR. (2011)
Comprehensive assay of kinase catalytic activity reveals features of kinase inhibitor selectivity.
Nat Biotechnol, 29 (11): 1039-45. [PMID:22037377]
2. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S. (2007)
A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases.
Proc Natl Acad Sci USA, 104 (51): 20523-8. [PMID:18077363]
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ. (2013)
A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.
Biochem J, 451 (2): 313-28. [PMID:23398362]
4. Thompson JE, Cubbon RM, Cummings RT, Wicker LS, Frankshun R, Cunningham BR, Cameron PM, Meinke PT, Liverton N, Weng Y et al.. (2002)
Photochemical preparation of a pyridone containing tetracycle: a Jak protein kinase inhibitor.
Bioorg Med Chem Lett, 12 (8): 1219-23. [PMID:11934592]