X2N

POSACONAZOLE

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is present as a standalone ligand in 7 entries

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Chemical Component Summary
Name	POSACONAZOLE
Identifiers	4-[4-[4-[4-[[(3R,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
Formula	C₃₇ H₄₂ F₂ N₈ O₄
Molecular Weight	700.777
Type	NON-POLYMER
Isomeric SMILES	CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC5)(Cn6cncn6)c7ccc(cc7F)F
InChI	InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1
InChIKey	RAGOYPUPXAKGKH-XAKZXMRKSA-N

Chemical Details
Formal Charge	0
Atom Count	93
Chiral Atom Count	4
Bond Count	99
Aromatic Bond Count	23

Drug Info: DrugBank

DrugBank ID	DB01263
Name	Posaconazole
Groups	approved investigational vet_approved
Description	Posaconazole is a triazole antifungal drug that is used to treat invasive infections by Candida species and Aspergillus species in severely immunocompromised patients.
Synonyms	Posaconazole
Brand Names	Apo-posaconazole Taro-posaconazole Posaconazole Gln-posaconazole Posaconazole Accord Sandoz Posaconazole Posaconazole Ahcl Posanol Posaconazole Sp Jamp Posaconazole Noxafil
Indication	For prophylaxis of invasive <em>Aspergillus</em> and <em>Candida</em> infections in patients, 13 years of age and older, who are at high risk of developing these infections due to being severely immunocompromised as a result of procedures such as hematopoietic stem cell transplant (HSCT) recipients with graft-versus-host disease (GVHD), or due to hematologic malignancies with prolonged neutropenia from chemotherapy. Also for the treatment of oropharyngeal candidiasis, including oropharyngeal candidiasis refractory to itraconazole and/or fluconazole. Posaconazole is used as an alternative treatment for invasive aspergillosis, <em>Fusarium</em> infections, and zygomycosis in patients who are intolerant of, or whose disease is refractory to, other antifungals.
Categories	14-alpha Demethylase Inhibitors Anti-Infective Agents Antifungal Agents Antiinfectives for Systemic Use Antimycotics for Systemic Use Antiparasitic Agents Antiprotozoals Azole Antifungals Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (strong) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Enzyme Inhibitors Hormone Antagonists Hormones, Hormone Substitutes, and Hormone Antagonists P-glycoprotein inhibitors P-glycoprotein substrates Potential QTc-Prolonging Agents QTc Prolonging Agents Steroid Synthesis Inhibitors Triazole and tetrazole derivatives Triazole Derivatives Trypanocidal Agents
ATC-Code	J02AC04
CAS number	171228-49-2

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cytochrome P450 51	MAIVETVIDGINYFLSLSVTQQISILLGVPFVYNLVWQYLYSLRKDRAPL...	unknown	antagonist
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate,inhibitor
P-glycoprotein 1	MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...	unknown	substrate,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