K30

(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide


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Chemical Component Summary

Name(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
Identifiers(2S)-4-(2,5-difluorophenyl)-N-[(1S,3R,4S)-3-fluoro-1-methyl-piperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-5H-pyrrole-1-carboxamide
FormulaC25 H28 F3 N3 O2
Molecular Weight459.504
TypeNON-POLYMER
Isomeric SMILESC[N@]1CC[C@@H]([C@@H](C1)F)N(C)C(=O)N2CC(=C[C@@]2(CO)c3ccccc3)c4cc(ccc4F)F
InChIInChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
InChIKeyMYBGWENAVMIGMM-GIFXNVAJSA-N

Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count3
Bond Count64
Aromatic Bond Count12

Drug Info: DrugBank

DrugBank IDDB08037 
NameMK-0731
Groups experimental
DescriptionMK-0731 is a kinesin spindle protein inhibitor and antineoplastic agent.
SynonymsMK-0731
CAS number845256-65-7

Drug Targets

NameTarget SequencePharmacological ActionActions
Kinesin-like protein KIF11MASQPNSSAKKKEEKGKNIQVVVRCRPFNLAERKASAHSIVECDPVRKEV...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 11655511
ChEMBL CHEMBL481931