A80

4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid

Created:	1999-07-08
Last modified:	2011-09-26

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2 entries where A80 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	12

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Chemical Component Summary
Name	4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
Formula	C₂₂ H₂₅ N O₃
Molecular Weight	351.439
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)C(=O)Nc2ccc3c(c2)C(CCC3(C)C)(C)C
SMILES	CACTVS	3.370	CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
SMILES	OpenEye OEToolkits	1.7.2	CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C
Canonical SMILES	CACTVS	3.370	CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C(O)=O)ccc12
Canonical SMILES	OpenEye OEToolkits	1.7.2	CC1(CCC(c2c1ccc(c2)NC(=O)c3ccc(cc3)C(=O)O)(C)C)C
InChI	InChI	1.03	InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)
InChIKey	InChI	1.03	MUTNCGKQJGXKEM-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04942
Name	Tamibarotene
Groups	investigational
Description	Tamibarotene is a novel synthetic retinoid for acute promyelocytic leukaemia (APL). Tamibarotene is currently approved in Japan for treatment of recurrent APL, and is undergoing clinical trials in the United States.
Synonyms	retinobenzoic acid Tamibarotene
Indication	Investigated for use/treatment in leukemia (unspecified).
Categories	Acids, Carbocyclic Benzene Derivatives Naphthalenes
CAS number	94497-51-5

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Retinoic acid receptor alpha	MASNSSSCPTPGGGHLNGYPVPPYAFFFPPMLGGLSPPGALTTLQHQLPV...	unknown	agonist
Retinoic acid receptor beta	MTTSGHACPVPAVNGHMTHYPATPYPLLFPPVIGGLSLPPLHGLHGHPPP...	unknown	agonist
Cellular retinoic acid-binding protein 1	MPNFAGTWKMRSSENFDELLKALGVNAMLRKVAVAAASKPHVEIRQDGDQ...	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