AOQ

2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione

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is present as a standalone ligand in 5 entries

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Chemical Component Summary
Name	2-[trans-4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthalene-1,4-dione
Synonyms	Atovaquone
Identifiers	2-[4-(4-chlorophenyl)cyclohexyl]-3-oxidanyl-naphthalene-1,4-dione
Formula	C₂₂ H₁₉ Cl O₃
Molecular Weight	366.837
Type	NON-POLYMER
Isomeric SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)C3CCC(CC3)c4ccc(cc4)Cl
InChI	InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/t13-,15-
InChIKey	KUCQYCKVKVOKAY-CTYIDZIISA-N

Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	12

Drug Info: DrugBank

DrugBank ID	DB01117
Name	Atovaquone
Groups	approved
Description	Atovaquone is a hydroxynaphthoquinone, or an analog of ubiquinone, that has antimicrobial and antipneumocystis activity. It is being used in antimalarial protocols.
Synonyms	2-(trans-4-(p-Chlorophenyl)cyclohexyl)-3-hydroxy-1,4-naphthoquinone Atovacuona Atovaquone
Brand Names	Mepron Atovaquone and Proguanil Hydrochloride Tablets Atovaquone Oral Suspension Mepron Tab 250mg Mylan-atovaquone/proguanil Gln-atovaquone Teva-atovaquone Proguanil Atovaquone and Proguanil Hydrochloride Pediatric Atovaquone and Proguanil HCl Atovaquone Proguanil Atovaquone Apo-atovaquone Malarone Atovaquone and Proguanil Hydrochloride Malarone Pediatric
Indication	For the treatment or prevention of <i>Pneumocystis carinii</i> pneumonia in patients who are intolerant to trimethoprim-sulfamethoxazole (TMP-SMX). Also indicated for the acute oral treatment of mild to moderate PCP in patients who are intolerant to TMP-SMX.
Categories	Anti-Infective Agents Antibiotics for Pneumocystis Pneumonia Antimalarials Antiparasitic Agents Antiparasitic Products, Insecticides and Repellents Antiprotozoals Biguanides Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Enzyme Inhibitors Miscellaneous Antiprotozoals Naphthalenes Naphthoquinones P-glycoprotein inhibitors Quinones
ATC-Code	P01AX06 P01BB51
CAS number	95233-18-4

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cytochrome b	MNFYSINLVKAHLINYPCPLNINFLWNYGFLLGIIFFIQIITGVFLASRY...	unknown	inhibitor
Dihydroorotate dehydrogenase (quinone), mitochondrial	MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESL...	unknown	inhibitor
Dihydroorotate dehydrogenase (quinone), mitochondrial	MAWRHLKKRAQDAVIILGGGGLLFASYLMATGDERFYAEHLMPTLQGLLD...	unknown	inhibitor
Cytochrome P450 2C9	MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDI...	unknown	inhibitor
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
P-glycoprotein 1	MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...	unknown	inhibitor
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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