Details of the Drug

General Information of Drug (ID: DMANBZI)

Drug Name
Abiraterone acetate
Synonyms CB-7630; JNJ-212082; Zytiga
Indication
Disease Entry ICD 11 Status REF
Prostate cancer 2C82.0 Approved [1]
Therapeutic Class
Anticancer Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 391.5
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H33NO2
IUPAC Name
[(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-yl] acetate
Canonical SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C
InChI
InChI=1S/C26H33NO2/c1-17(28)29-20-10-12-25(2)19(15-20)6-7-21-23-9-8-22(18-5-4-14-27-16-18)26(23,3)13-11-24(21)25/h4-6,8,14,16,20-21,23-24H,7,9-13,15H2,1-3H3/t20-,21-,23-,24-,25-,26+/m0/s1
InChIKey
UVIQSJCZCSLXRZ-UBUQANBQSA-N
Cross-matching ID
PubChem CID
9821849
ChEBI ID
CHEBI:68639
CAS Number
154229-18-2
TTD ID
D06CNP
VARIDT ID
DR01327
INTEDE ID
DR0030

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steroid 17-alpha-monooxygenase (S17AH) TTRA5BZ CP17A_HUMAN Modulator [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic anion transporting polypeptide 2B1 (SLCO2B1) DTPFTEQ SO2B1_HUMAN Substrate [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [4]
Sulfotransferase 2A1 (SULT2A1) DE0P6LK ST2A1_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 02 Neoplasm
Disease Class ICD-11: 2C82 Prostate cancer
The Studied Tissue Prostate
The Studied Disease Prostate cancer [ICD-11:2C82]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Steroid 17-alpha-monooxygenase (S17AH) DTT CYP17A1 6.87E-01 0.07 0.21
Organic anion transporting polypeptide 2B1 (SLCO2B1) DTP OATP2B1 2.89E-11 -1.11E+00 -2.81E+00
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.10E-01 -1.23E-01 -2.88E-01
Sulfotransferase 2A1 (SULT2A1) DME SULT2A1 2.90E-03 -2.24E-01 -1.19E+00
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 CYP17A1 inhibitors in castration-resistant prostate cancer.Steroids.2015 Mar;95:80-7.
3 The impact of statin use on the efficacy of abiraterone acetate in patients with castration-resistant prostate cancer. Prostate. 2017 May;77(13):1303-1311.
4 Abiraterone for the treatment of metastatic castrate-resistant prostate cancer. Ann Pharmacother. 2012 Jul-Aug;46(7-8):1016-24.