AD5

N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine

Created:	2007-11-15
Last modified:	2022-10-26

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4 entries where AD5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	16

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Chemical Component Summary
Name	N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine
Synonyms	Reversine
Systematic Name (OpenEye OEToolkits)	N'-cyclohexyl-N-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine
Formula	C₂₁ H₂₇ N₇ O
Molecular Weight	393.485
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1ncnc1c(nc2Nc4ccc(N3CCOCC3)cc4)NC5CCCCC5
SMILES	CACTVS	3.341	C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5
Canonical SMILES	CACTVS	3.341	C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1Nc2nc3c(c(n2)NC4CCCCC4)nc[nH]3)N5CCOCC5
InChI	InChI	1.03	InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKey	InChI	1.03	ZFLJHSQHILSNCM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07340
Name	Reversine
Groups	experimental
Synonyms	Reversine 2-(4-morpholinoanilino)-6-cyclohexylaminopurine
Categories	Heterocyclic Compounds, Fused-Ring Oxazines Protein Kinase Inhibitors
CAS number	656820-32-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Aurora kinase B	MAQKENSYPWPYGRQTAPSGLSTLPQRVLRKEPVTPSALVLMSRSNVQPT...	unknown
Inner centromere protein	MGTTAPGPIHLLELCDQKLMEFLCNMDNKDLVWLEEIQEEAERMFTREFS...	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