RQ3

2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID

Created:	2000-11-29
Last modified:	2011-06-04

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2 entries where RQ3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	12

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Chemical Component Summary
Name	2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID
Systematic Name (OpenEye OEToolkits)	2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxo-ethyl]phenoxy]-2-methyl-propanoic acid
Formula	C₂₀ H₂₃ N O₄
Molecular Weight	341.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C)(C)C
SMILES	CACTVS	3.341	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C
Canonical SMILES	CACTVS	3.341	Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(O)=O)cc2)c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(cc(c1)NC(=O)Cc2ccc(cc2)OC(C)(C)C(=O)O)C
InChI	InChI	1.03	InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKey	InChI	1.03	BNFRJXLZYUTIII-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB08486
Name	Efaproxiral
Groups	investigational
Synonyms	Efaproxiral
Categories	Acids, Acyclic Amines Antineoplastic Agents Antineoplastic and Immunomodulating Agents Antisickling Agents Fatty Acids Fatty Acids, Volatile Hematologic Agents Lipids Photosensitizing Agents Radiation-Sensitizing Agents Sensitizers Used in Photodynamic/radiation Therapy
ATC-Code	L01XD06
CAS number	131179-95-8

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Hemoglobin subunit alpha	MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTTKTYFPHFDLS...	unknown	inhibitor
Hemoglobin subunit beta	MVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLS...	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