S59

Ilginatinib

Created:	2022-12-13
Last modified:	2023-12-20

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1 entries where S59 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	23

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Chemical Component Summary
Name	Ilginatinib
Synonyms	~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
Systematic Name (OpenEye OEToolkits)	~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
Formula	C₂₁ H₂₀ F N₇
Molecular Weight	389.429
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C
Canonical SMILES	CACTVS	3.385	C[C@H](Nc1cc(cc(Nc2cnccn2)n1)c3cnn(C)c3)c4ccc(F)cc4
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@@H](c1ccc(cc1)F)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C
InChI	InChI	1.06	InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
InChIKey	InChI	1.06	UQTPDWDAYHAZNT-AWEZNQCLSA-N

Drug Info: DrugBank

DrugBank ID	DB12784
Name	Ilginatinib
Groups	investigational
Description	NS-018 has been used in trials studying the treatment of Primary Myelofibrosis, Post-Polycythemia Vera Myelofibrosis, and Post-Essential Thrombocythemia Myelofibrosis.
Synonyms	Ilginatinib Ilginatinib maleate 2,6-PYRIDINEDIAMINE, N2-((1S)-1-(4-FLUOROPHENYL)ETHYL)-4-(1-METHYL-1H-PYRAZOL-4-YL)-N6-2-PYRAZINYL- (S)-N-(1-(4-FLUOROPHENYL)ETHYL)-4-(1-METHYL-1H-PYRAZOL-4-YL)-N'-(PYRAZIN-2-YL)PYRIDINE-2,6-DIAMINE
CAS number	1239358-86-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Tyrosine-protein kinase JAK2	MGMACLTMTEMEGTSTSSIYQNGDISGNANSMKQIDPVLQVYLYHSLGKS...	unknown	modulator

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