QQC

3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine

Created:	2022-11-11
Last modified:	2023-11-22

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1 entries where QQC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	21

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Chemical Component Summary
Name	3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
Systematic Name (OpenEye OEToolkits)	3-[(4-chloranyl-2-fluoranyl-phenyl)methyl]-2-methyl-~{N}-(5-methyl-1~{H}-pyrazol-3-yl)-8-(morpholin-4-ylmethyl)imidazo[1,2-b]pyridazin-6-amine
Formula	C₂₃ H₂₅ Cl F N₇ O
Molecular Weight	469.942
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)c1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(n[nH]1)Nc2cc(c3nc(c(n3n2)Cc4ccc(cc4F)Cl)C)CN5CCOCC5
Canonical SMILES	CACTVS	3.385	Cc1[nH]nc(Nc2cc(CN3CCOCC3)c4nc(C)c(Cc5ccc(Cl)cc5F)n4n2)c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(n[nH]1)Nc2cc(c3nc(c(n3n2)Cc4ccc(cc4F)Cl)C)CN5CCOCC5
InChI	InChI	1.06	InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)
InChIKey	InChI	1.06	SQSZANZGUXWJEA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB13040
Name	Gandotinib
Groups	investigational
Description	Gandotinib has been used in trials studying the treatment of Myelofibrosis, Polycythemia Vera, Primary Myelofibrosis, Thrombocythemia, Essential, and Myeloproliferative Disorders, among others.
Synonyms	IMIDAZO(1,2-B)PYRIDAZIN-6-AMINE, 3-((4-CHLORO-2-FLUOROPHENYL)METHYL)-2-METHYL-N-(5- METHYL-1H-PYRAZOL-3-YL)-8-(4-MORPHOLINYLMETHYL)- Gandotinib Adenosine triphosphate type 1 competitive inhibitor of JAK2 V617F tyrosine kinase 3-(4-CHLORO-2-FLUOROBENZYL)-2-METHYL-N-(5-METHYL-1H-PYRAZOL-3-YL)-8- (MORPHOLINOMETHYL)IMIDAZO(1,2-B)PYRIDAZIN-6-AMINE
Categories	Janus Kinase 2, antagonists & inhibitors Janus Kinases, antagonists & inhibitors
CAS number	1229236-86-5

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