324

N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide

Created:	2008-02-11
Last modified:	2011-06-04

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2 entries where 324 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	43
Aromatic Bond Count	16

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Chemical Component Summary
Name	N-{3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl}propane-1-sulfonamide
Systematic Name (OpenEye OEToolkits)	N-[3-[(5-chloro-1H-pyrrolo[5,4-b]pyridin-3-yl)carbonyl]-2,4-difluoro-phenyl]propane-1-sulfonamide
Formula	C₁₇ H₁₄ Cl F₂ N₃ O₃ S
Molecular Weight	413.826
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Nc1ccc(F)c(c1F)C(=O)c3c2cc(Cl)cnc2nc3)CCC
SMILES	CACTVS	3.341	CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23
SMILES	OpenEye OEToolkits	1.5.0	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F
Canonical SMILES	CACTVS	3.341	CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(Cl)cc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F
InChI	InChI	1.03	InChI=1S/C17H14ClF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)
InChIKey	InChI	1.03	YZDJQTHVDDOVHR-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06999
Name	PLX-4720
Groups	experimental
Synonyms	N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide PLX-4720
Categories	Amides Heterocyclic Compounds, Fused-Ring Sulfones Sulfur Compounds
CAS number	918505-84-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Serine/threonine-protein kinase B-raf	MAALSGGGGGGAEPGQALFNGDMEPEAGAGAGAAASSAADPAIPEEVWNI...	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