AER

Abiraterone

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is present as a standalone ligand in 6 entries

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Chemical Component Summary
Name	Abiraterone
Synonyms	(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Identifiers	(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula	C₂₄ H₃₁ N O
Molecular Weight	349.509
Type	NON-POLYMER
Isomeric SMILES	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O
InChI	InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey	GZOSMCIZMLWJML-VJLLXTKPSA-N

Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	6
Bond Count	61
Aromatic Bond Count	6

Drug Info: DrugBank

DrugBank ID	DB05812 ?
Name	Abiraterone
Groups	approved
Description	Abiraterone is a potent, irreversible, and selective inhibitor of 17 αhydroxylase/C17,20-lyase (CYP17), an enzyme expressed in testicular, adrenal, and prostatic tumour tissues, to regulate androgen biosynthesis.[A3811, A260880, L40968] Abiraterone was first approved by the FDA and EMA on April,[A260880] July,[L47745] and September 2011,[A260880] respectively. It is used to treat metastatic castration-resistant prostate cancer and hormone-sensitive high-risk metastatic prostate cancer.[L40968, L40193, L47740, L47745] As abiraterone has poor oral bioavailability and is susceptible to hydrolysis by esterases, abiraterone acetate was developed as an orally bioavailable prodrug with enhanced stability and absorption.[A3811, A260835]
Synonyms	Abiraterone (3β)-17-(pyridin-3-yl)androsta-5,16-dien-3-ol Abiraterone acetate 17-(3-Pyridyl)androsta-5,16-dien-3beta-ol Abiraterona
Brand Names	Zytiga Prz-abiraterone PMS-abiraterone Jamp Abiraterone Abiraterone Krka Teva-abiraterone Sandoz Abiraterone Abiraterone acetate Yonsa Akeega Abiraterone Accord Abiraterone Acetate Mar-abiraterone Abiraterone Apo-abiraterone Acetate Film Coated Tablets Apo-abiraterone Film Coated Tablets Abiraterone Mylan Nat-abiraterone Apo-abiraterone Reddy-abiraterone
Indication	Abiraterone is indicated for the treatment of metastatic castration-resistant prostate cancer (mCRPC) in combination with [methylprednisolone] [L40968] or [prednisone].[L40193, L47740, L47745] In Europe and Canada, it is also used in patients with mCRPC who are asymptomatic or mildly symptomatic after the failure of androgen deprivation therapy for whom chemotherapy is not yet clinically indicated.[L47740, L47745] In Europe, it is used in patients whose disease has progressed on or after a docetaxel-based chemotherapy regimen.[L47740] In Canada, it is used in patients who have received prior chemotherapy containing [docetaxel] after the failure of androgen deprivation therapy.[L47745] Abiraterone is indicated in combination with [prednisone] for the treatment of metastatic high-risk castration-sensitive prostate cancer (CSPC).[L40193] In Europe and Canada, it may also be used in combination with [prednisolone] and androgen deprivation therapy in newly diagnosed patients.[L47740, L47745] In Canada and the US, abiraterone is also available in a combination product with [niraparib], which is indicated with [prednisone] for the treatment of adults with deleterious or suspected deleterious BRCA-mutated (BRCAm) mCRPC.[L46896, L47755] In Canada, this combination product is also used with [prednisolone] and is reserved for patients who are asymptomatic or mildly symptomatic, and in whom chemotherapy is not clinically indicated.[L46896]
Categories	Androstanes Androstenes Antineoplastic Agents Antineoplastic and Immunomodulating Agents Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP1A2 Inhibitors (strong) Cytochrome P-450 CYP2C19 Inhibitors Cytochrome P-450 CYP2C19 Inhibitors (moderate) Cytochrome P-450 CYP2C19 inhibitors (strength unknown) Cytochrome P-450 CYP2C8 Inhibitors Cytochrome P-450 CYP2C8 Inhibitors (moderate) Cytochrome P-450 CYP2C8 Inhibitors (weak) Cytochrome P-450 CYP2C9 Inhibitors Cytochrome P-450 CYP2C9 Inhibitors (moderate) Cytochrome P-450 CYP2C9 Inhibitors (strength unknown) Cytochrome P-450 CYP2D6 Inhibitors Cytochrome P-450 CYP2D6 Inhibitors (moderate) Cytochrome P-450 CYP3A Inhibitors Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Inhibitors Cytochrome P-450 CYP3A4 Inhibitors (moderate) Cytochrome P-450 CYP3A4 Inhibitors (strength unknown) Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Inhibitors Cytochrome P-450 CYP3A5 Inhibitors (strength unknown) Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Cytochrome P450 17A1 Inhibitors Endocrine Therapy Enzyme Inhibitors Fused-Ring Compounds Hormone Antagonists Hormone Antagonists and Related Agents Hormones, Hormone Substitutes, and Hormone Antagonists OATP1B1/SLCO1B1 Inhibitors P-glycoprotein inhibitors Steroid Synthesis Inhibitors Steroids
ATC-Code	L02BX03
CAS number	154229-19-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Steroid 17-alpha-hydroxylase/17,20 lyase	MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMH...	unknown	inhibitor
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate,inhibitor
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	inhibitor
Cytochrome P450 2D6	MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVD...	unknown	inhibitor
Cytochrome P450 2C8	MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDI...	unknown	inhibitor
Cytochrome P450 2C9	MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDI...	unknown	inhibitor
Cytochrome P450 2C19	MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDV...	unknown	inhibitor
Cytochrome P450 3A5	MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNV...	unknown	inhibitor
Bile salt sulfotransferase	MSDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWL...	unknown	substrate
Serum albumin	MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...	unknown	binder
Alpha-1-acid glycoprotein 1	MALSWVLTVLSLLPLLEAQIPLCANLVPVPITNATLDQITGKWFYIASAF...	unknown	binder
Multidrug resistance-associated protein 1	MALRGFCSADGSDPLWDWNVTWNTSNPDFTKCFQNTVLVWVPCFYLWACF...	unknown	inhibitor
Solute carrier organic anion transporter family member 1B1	MDQNQHLNKTAEAQPSENKKTRYCNGLKMFLAALSLSFIAKTLGAIIMKS...	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