MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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dabrafenib

	Properties	Image
MNX_ID	MNXM48671
reference	chebi:75045
formula	C₂₃H₂₀F₃N₅O₂S₂
global charge	0
mol weight	519.574
InChIKey	BFSMGDJOXZAERB-UHFFFAOYSA-N
InChI	InChI=1S/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
SMILES	CC(C)(C)C1=NC(C2=C(F)C(NS(=O)(=O)C3=C(F)C=CC=C3F)=CC=C2)=C(C2=CC=NC(N)=N2)S1

MNX internals

InChI (mnx)	InChI=1/C23H20F3N5O2S2/c1-23(2,3)21-30-18(19(34-21)16-10-11-28-22(27)29-16)12-6-4-9-15(17(12)26)31-35(32,33)20-13(24)7-5-8-14(20)25/h4-11,31H,1-3H3,(H2,27,28,29)
SMILES (mnx)	[CH3:1][C:23]([CH3:2])([CH3:3])[C:21]1=[N:30][C:18]([C:12]2=[C:17]([F:26])[C:15]([NH:31][S:35]([C:20]3=[C:13]([F:24])[CH:7]=[CH:5][CH:8]=[C:14]3[F:25])(=[O:32])=[O:33])=[CH:9][CH:4]=[CH:6]2)=[C:19]([C:16]2=[N:29][C:22](=[NH:27])[NH:28][CH:11]=[CH:10]2)[S:34]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:75045 chebi:75045 BFSMGDJOXZAERB-UHFFFAOYSA-N	dabrafenib N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
kegg.drug:D10064 keggD:D10064 BFSMGDJOXZAERB-UHFFFAOYSA-N	Dabrafenib (USAN)
hmdb:HMDB0250818 BFSMGDJOXZAERB-UHFFFAOYSA-N	Dabrafenib GSK2118436a N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzene-1-sulfonamide N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
keggD:M_D10064	secondary/obsolete/fantasy identifier