5MS

N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

Created:	2008-10-22
Last modified:	2011-06-04

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1 entries where 5MS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	19

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Chemical Component Summary
Name	N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)	N-[2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
Formula	C₁₈ H₁₈ N₄ O₂ S
Molecular Weight	354.426
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Nc1c(ccc(c1)Nc3ncnc(c2ccccc2)c3)C)C
SMILES	CACTVS	3.341	Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1NS(=O)(=O)C)Nc2cc(ncn2)c3ccccc3
Canonical SMILES	CACTVS	3.341	Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1NS(=O)(=O)C)Nc2cc(ncn2)c3ccccc3
InChI	InChI	1.03	InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
InChIKey	InChI	1.03	CXQRKICWSCAUGW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07175
Name	N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
Groups	experimental
Synonyms	N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-secretase 1	MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEE...	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