7KG

6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one

Created:	2016-11-04
Last modified:	2016-11-30

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1 entries where 7KG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	11

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Chemical Component Summary
Name	6-{[(1R,2S)-2-aminocyclohexyl]amino}-7-fluoro-4-(1-methyl-1H-pyrazol-4-yl)-1,2-dihydro-3H-pyrrolo[3,4-c]pyridin-3-one
Systematic Name (OpenEye OEToolkits)	6-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-7-fluoranyl-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
Formula	C₁₇ H₂₁ F N₆ O
Molecular Weight	344.387
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cn(C)nc1)c2c4c(c(c(n2)NC3CCCCC3N)F)CNC4=O
SMILES	CACTVS	3.385	Cn1cc(cn1)c2nc(N[CH]3CCCC[CH]3N)c(F)c4CNC(=O)c24
SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(cn1)c2c3c(c(c(n2)NC4CCCCC4N)F)CNC3=O
Canonical SMILES	CACTVS	3.385	Cn1cc(cn1)c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c4CNC(=O)c24
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cn1cc(cn1)c2c3c(c(c(n2)N[C@@H]4CCCC[C@@H]4N)F)CNC3=O
InChI	InChI	1.03	InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1
InChIKey	InChI	1.03	MJHOMTRKVMKCNE-NWDGAFQWSA-N

Drug Info: DrugBank

DrugBank ID	DB16849
Name	Mivavotinib
Groups	investigational
Synonyms	Mivavotinib hydrochloride Mivavotinib Mivavotinib citrate 6-{[(1r,2s)-2-Aminocyclohexyl]amino}-7-Fluoro-4-(1-Methyl-1h-Pyrazol-4-Yl)-1,2-Dihydro-3h-Pyrrolo[3,4-C]pyridin-3-One
CAS number	1312691-33-0

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Receptor-type tyrosine-protein kinase FLT3	MPALARDGGQLPLLVVFSAMIFGTITNQDLPVIKCVLINHKNNDSSVGKS...	unknown	inhibitor
Tyrosine-protein kinase SYK	MASSGMADSANHLPFFFGNITREEAEDYLVQGGMSDGLYLLRQSRNYLGG...	unknown	inhibitor

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