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

2D diagram of S59

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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	2,6-PYRIDINEDIAMINE, N2-((1S)-1-(4-FLUOROPHENYL)ETHYL)-4-(1-METHYL-1H-PYRAZOL-4-YL)-N6-2-PYRAZINYL- Ilginatinib maleate Ilginatinib (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

Related Resource References

Resource Name	Reference
PubChem	46866319
ChEMBL	CHEMBL4303389

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.