CT8

(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE

Created:	2005-11-08
Last modified:	2020-06-05

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1 entries where CT8 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	38
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	23

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Chemical Component Summary
Name	(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE
Synonyms	TRIAZOLOPYRIMIDINE
Systematic Name (OpenEye OEToolkits)	5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-7-amine
Formula	C₁₇ H₁₄ Br N₆
Molecular Weight	382.237
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4
SMILES	CACTVS	3.341	Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
Canonical SMILES	CACTVS	3.341	Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
InChI	InChI	1.03	InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
InChIKey	InChI	1.03	YWBFPKPWMSWWEA-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank ID	DB04669
Name	TRIAZOLOPYRIMIDINE
Groups	experimental
Synonyms	TRIAZOLOPYRIMIDINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	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