ET1

3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid

Created:	2008-10-08
Last modified:	2011-06-04

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3 entries where ET1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

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Chemical Component Summary
Name	3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[5-methoxy-1-(4-methoxyphenyl)sulfonyl-indol-3-yl]propanoic acid
Formula	C₁₉ H₁₉ N O₆ S
Molecular Weight	389.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(c1ccc(OC)cc1)n3c2ccc(OC)cc2c(c3)CCC(=O)O
SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O
Canonical SMILES	CACTVS	3.341	COc1ccc(cc1)[S](=O)(=O)n2cc(CCC(O)=O)c3cc(OC)ccc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1)S(=O)(=O)n2cc(c3c2ccc(c3)OC)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)
InChIKey	InChI	1.03	YMPALHOKRBVHOJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07724
Name	Indeglitazar
Groups	experimental
Synonyms	Indeglitazar
CAS number	835619-41-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Peroxisome proliferator-activated receptor alpha	MVDTESPLCPLSPLEAGDLESPLSEEFLQEMGNIQEISQSIGEDSSGSFG...	unknown	agonist
Peroxisome proliferator-activated receptor gamma	MGETLGDSPIDPESDSFTDTLSANISQEMTMVDTEMPFWPTNFGISSVDL...	unknown	agonist
Peroxisome proliferator-activated receptor delta	MEQPQEEAPEVREEEEKEEVAEAEGAPELNGGPQHALPSSSYTDLSRSSS...	unknown	agonist
Nuclear receptor coactivator 1	MSGLGDSSSDPANPDSHKRKGSPCDTLASSTEKRRREQENKYLEELAELL...	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