LID

8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM

Created:	2006-05-01
Last modified:	2021-03-13

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1 entries where LID is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	22

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Chemical Component Summary
Name	8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM
Synonyms	3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE
Systematic Name (OpenEye OEToolkits)	N'-(2-chlorophenyl)-N-(2,6-difluorophenyl)-9-ethyl-purine-2,8-diamine
Formula	C₁₉ H₁₅ Cl F₂ N₆
Molecular Weight	400.812
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1cccc(F)c1Nc2ncc3nc(n(c3n2)CC)Nc4ccccc4Cl
SMILES	CACTVS	3.341	CCn1c(Nc2ccccc2Cl)nc3cnc(Nc4c(F)cccc4F)nc13
SMILES	OpenEye OEToolkits	1.5.0	CCn1c2c(cnc(n2)Nc3c(cccc3F)F)nc1Nc4ccccc4Cl
Canonical SMILES	CACTVS	3.341	CCn1c(Nc2ccccc2Cl)nc3cnc(Nc4c(F)cccc4F)nc13
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCn1c2c(cnc(n2)Nc3c(cccc3F)F)nc1Nc4ccccc4Cl
InChI	InChI	1.03	InChI=1S/C19H15ClF2N6/c1-2-28-17-15(25-19(28)24-14-9-4-3-6-11(14)20)10-23-18(27-17)26-16-12(21)7-5-8-13(16)22/h3-10H,2H2,1H3,(H,24,25)(H,23,26,27)
InChIKey	InChI	1.03	ZWKOUFZHPNIQSH-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08096
Name	8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM
Groups	experimental
Synonyms	8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLUOROPHENYLAMINO)-9-ETHYL-9H-PURINE-1,7-DIIUM

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