3SC

5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine

Created:	2007-09-20
Last modified:	2011-06-04

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1 entries where 3SC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	23

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Chemical Component Summary
Name	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Systematic Name (OpenEye OEToolkits)	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanato-pyrazolo[5,1-b]pyrimidin-7-amine
Formula	C₁₉ H₁₂ Cl₂ N₆ S
Molecular Weight	427.31
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4cccc(c1nc3c(SC#N)cnn3c(c1)NCc2ccncc2)c4Cl
SMILES	CACTVS	3.341	Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4
Canonical SMILES	CACTVS	3.341	Clc1cccc(c1Cl)c2cc(NCc3ccncc3)n4ncc(SC#N)c4n2
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)Cl)Cl)c2cc(n3c(n2)c(cn3)SC#N)NCc4ccncc4
InChI	InChI	1.03	InChI=1S/C19H12Cl2N6S/c20-14-3-1-2-13(18(14)21)15-8-17(24-9-12-4-6-23-7-5-12)27-19(26-15)16(10-25-27)28-11-22/h1-8,10,24H,9H2
InChIKey	InChI	1.03	AHPKUZJCNHGFQA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07065
Name	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine
Groups	experimental
Synonyms	5-(2,3-dichlorophenyl)-N-(pyridin-4-ylmethyl)-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-amine

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