CI-1040   Click here for help

GtoPdb Ligand ID: 5676

Synonyms: CI 1040 | CI1040 | PD-184352 | PD184352
Compound class: Synthetic organic
Comment: CI-1040 is an investigational MEK1/2 inhibitor [1], which acts as a negative allosteric modulator of kinase activity.
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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 7
Topological polar surface area 50.36
Molecular weight 477.98
XLogP 5.97
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)NOCC1CC1
Isomeric SMILES Ic1ccc(c(c1)Cl)Nc1c(ccc(c1F)F)C(=O)NOCC1CC1
InChI InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11(4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)
InChI Key GFMMXOIFOQCCGU-UHFFFAOYSA-N
References
1. Davies SP, Reddy H, Caivano M, Cohen P. (2000)
Specificity and mechanism of action of some commonly used protein kinase inhibitors.
Biochem J, 351 (Pt 1): 95-105. [PMID:10998351]
2. 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]
3. Sebolt-Leopold JS, Dudley DT, Herrera R, Van Becelaere K, Wiland A, Gowan RC, Tecle H, Barrett SD, Bridges A, Przybranowski S et al.. (1999)
Blockade of the MAP kinase pathway suppresses growth of colon tumors in vivo.
Nat Med, 5 (7): 810-6. [PMID:10395327]
4. 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]