9KL

(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid

Created:	2018-05-21
Last modified:	2020-06-05

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4 entries where 9KL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	1
Bond Count	34
Aromatic Bond Count	12

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Chemical Component Summary
Name	(2S)-2-[3-(benzenecarbonyl)phenyl]propanoic acid
Synonyms	Dexketoprofen
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[3-(phenylcarbonyl)phenyl]propanoic acid
Formula	C₁₆ H₁₄ O₃
Molecular Weight	254.281
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(C(C)C(=O)O)cc(c1)C(=O)c2ccccc2
SMILES	CACTVS	3.385	C[CH](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
SMILES	OpenEye OEToolkits	2.0.6	CC(c1cccc(c1)C(=O)c2ccccc2)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@H](C(O)=O)c1cccc(c1)C(=O)c2ccccc2
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O
InChI	InChI	1.03	InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1
InChIKey	InChI	1.03	DKYWVDODHFEZIM-NSHDSACASA-N

Drug Info: DrugBank

DrugBank ID	DB09214
Name	Dexketoprofen
Groups	approved investigational
Description	Dexketoprofen is a non-steroidal anti-inflammatory drug. It is available in the various countries in Europe, Asia and Latin America. It has analgesic, antipyretic and anti-inflammatory properties [L1298].
Synonyms	Dexketoprofen trometamol Dexketoprofeno Dexketoprofen
Indication	For short-term treatment of mild to moderate pain, including dysmenorrhoea, musculoskeletal pain and toothache [L1302].
Categories	Acids, Carbocyclic Agents causing hyperkalemia Agents that produce hypertension Alcohols Analgesics Analgesics, Non-Narcotic Anti-Inflammatory Agents Anti-Inflammatory Agents, Non-Steroidal Anti-Inflammatory Agents, Non-Steroidal (Non-Selective) Antiinflammatory and Antirheumatic Products Antiinflammatory and Antirheumatic Products, Non-Steroids Antiinflammatory Preparations, Non-Steroids for Topical Use Antirheumatic Agents Central Nervous System Agents Drugs that are Mainly Renally Excreted Glycols Musculo-Skeletal System Nephrotoxic agents Nervous System Non COX-2 selective NSAIDS Peripheral Nervous System Agents Phenylpropionates Propionates Propylene Glycols Sensory System Agents Topical Products for Joint and Muscular Pain
ATC-Code	M02AA27 N02AJ14 M01AE17
CAS number	22161-81-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prostaglandin G/H synthase 1	MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFG...	unknown	antagonist
Prostaglandin G/H synthase 2	MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFY...	unknown	antagonist
Prostaglandin G/H synthase 1	MSRSLLLWFLLFLLLLPPLPVLLADPGAPTPVNPCCYYPCQHQGICVRFG...	unknown	inhibitor
Prostaglandin G/H synthase 2	MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFY...	unknown	inhibitor

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