1YE

(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid

Created:	2013-08-02
Last modified:	2013-08-21

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5 entries where 1YE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	12

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Chemical Component Summary
Name	(5,6-dimethyl-9-oxo-9H-xanthen-4-yl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-(5,6-dimethyl-9-oxidanylidene-xanthen-4-yl)ethanoic acid
Formula	C₁₇ H₁₄ O₄
Molecular Weight	282.291
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc3cccc1c3Oc2c(C1=O)ccc(c2C)C
SMILES	CACTVS	3.385	Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc2C(=O)c3cccc(CC(O)=O)c3Oc2c1C
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O
InChI	InChI	1.03	InChI=1S/C17H14O4/c1-9-6-7-13-15(20)12-5-3-4-11(8-14(18)19)17(12)21-16(13)10(9)2/h3-7H,8H2,1-2H3,(H,18,19)
InChIKey	InChI	1.03	XGOYIMQSIKSOBS-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06235
Name	Vadimezan
Groups	investigational
Synonyms	5,6-Dimethylxanthenone-4-acetic acid 5,6-Dimethyl-9-oxo-9H-xanthene-4-acetic acid (5,6-dimethyl-9-oxoxanthen-4-yl)acetic acid Vadimezan DMXAA Vadimézan 5,6-Dimethylxanthenoneacetic acid Vadimezanum Dimethyloxoxanthene acetic acid 5,6-MeXAA Vadimezan sodium
Indication	Investigated for use/treatment in solid tumors, lung cancer, ovarian cancer, and prostate cancer.
Categories	Antineoplastic Agents Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring UGT1A9 Substrates UGT2B7 substrates Xanthenes
CAS number	117570-53-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
UDP-glucuronosyltransferase 1-9	MACTGWTSPLPLCVCLLLTCGFAEAGKLLVVPMDGSHWFTMRSVVEKLIL...	unknown	substrate
UDP-glucuronosyltransferase 2B7	MSVKWTSVILLIQLSFCFSSGNCGKVLVWAAEYSHWMNIKTILDELIQRG...	unknown	substrate
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	substrate

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