52P

5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one

Created:	2008-11-26
Last modified:	2011-06-04

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3 entries where 52P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	12

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Chemical Component Summary
Name	5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
Systematic Name (OpenEye OEToolkits)	5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanyl-pyridazino[6,1-f]pyrimidin-6-one
Formula	C₁₉ H₉ Cl₂ F₂ N₃ O S
Molecular Weight	436.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc4ccc(SC1=NN2C(C=C1)=C(C(=O)N=C2)c3c(Cl)cccc3Cl)c(F)c4
SMILES	CACTVS	3.341	Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F)F)Cl
Canonical SMILES	CACTVS	3.341	Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F)F)Cl
InChI	InChI	1.03	InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
InChIKey	InChI	1.03	VEPKQEUBKLEPRA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07138
Name	Neflamapimod
Groups	investigational
Description	Neflamapimod has been used in trials studying the treatment of Alzheimer's Disease and Mild Cognitive Impairment.
Synonyms	Neflamapimod
CAS number	209410-46-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Mitogen-activated protein kinase 14	MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRV...	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