7X7

N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE

Created:	2008-06-30
Last modified:	2011-06-04

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1 entries where 7X7 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	18

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Chemical Component Summary
Name	N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
Systematic Name (OpenEye OEToolkits)	N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
Formula	C₂₁ H₂₀ Cl N₅ O₃
Molecular Weight	425.868
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2ccc1OCOc1c2Nc3nc(ncc3)Nc5cc(N4CCOCC4)ccc5
SMILES	CACTVS	3.341	Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl
Canonical SMILES	CACTVS	3.341	Clc1ccc2OCOc2c1Nc3ccnc(Nc4cccc(c4)N5CCOCC5)n3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)N2CCOCC2)Nc3nccc(n3)Nc4c(ccc5c4OCO5)Cl
InChI	InChI	1.03	InChI=1S/C21H20ClN5O3/c22-16-4-5-17-20(30-13-29-17)19(16)25-18-6-7-23-21(26-18)24-14-2-1-3-15(12-14)27-8-10-28-11-9-27/h1-7,12H,8-11,13H2,(H2,23,24,25,26)
InChIKey	InChI	1.03	PNEWIQAEGKQNCE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07255
Name	N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE
Groups	experimental
Synonyms	N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3-MORPHOLIN-4-YLPHENYL)PYRIMIDINE-2,4-DIAMINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Ephrin type-B receptor 4	MELRVLLCWASLAAALEETLLNTKLETADLKWVTFPQVDGQWEELSGLDE...	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