ruxolitinib

Ligand id: 5688

Name: ruxolitinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 83.18
Molecular weight 306.16
XLogP 1.73
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

References
1. Davis MI, Hunt JP, Herrgard S, Ciceri P, Wodicka LM, Pallares G, Hocker M, Treiber DK, Zarrinkar PP. (2011)
Comprehensive analysis of kinase inhibitor selectivity.
Nat. Biotechnol.29 (11): 1046-51. [PMID:22037378]
2. Hanan EJ, van Abbema A, Barrett K, Blair WS, Blaney J, Chang C, Eigenbrot C, Flynn S, Gibbons P, Hurley CA et al.. (2012)
Discovery of potent and selective pyrazolopyrimidine janus kinase 2 inhibitors.
J. Med. Chem.55 (22): 10090-107. [PMID:23061660]
3. Mackay-Wiggan J, Jabbari A, Nguyen N, Cerise JE, Clark C, Ulerio G, Furniss M, Vaughan R, Christiano AM, R Clynes R. (2016)
Oral ruxolitinib induces hair regrowth in patients with moderate-to-severe alopecia areata.
JCI Insight1 (15): e89790 Epub.
4. Quintás-Cardama A, Vaddi K, Liu P, Manshouri T, Li J, Scherle PA, Caulder E, Wen X, Li Y, Waeltz P et al.. (2010)
Preclinical characterization of the selective JAK1/2 inhibitor INCB018424: therapeutic implications for the treatment of myeloproliferative neoplasms.
Blood115 (15): 3109-17. [PMID:20130243]
5. Wodicka LM, Ciceri P, Davis MI, Hunt JP, Floyd M, Salerno S, Hua XH, Ford JM, Armstrong RC, Zarrinkar PP et al.. (2010)
Activation state-dependent binding of small molecule kinase inhibitors: structural insights from biochemistry.
Chem. Biol.17 (11): 1241-9. [PMID:21095574]
6. Xing L, Dai Z, Jabbari A, Cerise JE, Higgins CA, Gong W, de Jong A, Harel S, DeStefano GM, Rothman L et al.. (2014)
Alopecia areata is driven by cytotoxic T lymphocytes and is reversed by JAK inhibition.
Nat. Med.,  [Epub ahead of print]. [PMID:25129481]