Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR0108)
Drug Name
CNF-3140
Synonyms
Amrubicin [INN]; LS-183761; SCHEMBL119022; (+-)-(7S,9S)-9-Acetyl-9-amino-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)-7,8,9,10-tetrahydro-6,11-dihydroxy-5,12-naphthacenedione; (7S,9S)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione; (7S,9S)-9-acetyl-9-amino-7-(4,5-dihydroxytetrahydropyran-2-yl)oxy-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione; 110267-81-7; AC1L4374; AN-16624; BC677604; FT-0662134
Indication Lung cancer [ICD11: 2C25] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 483.5 Topological Polar Surface Area 177
Heavy Atom Count 35 Rotatable Bond Count 3
Hydrogen Bond Donor Count 5 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
178149
PubChem SID
33501458 ; 50067579 ; 78309456 ; 104426973 ; 126671522 ; 142026085 ; 164835807 ; 223654684 ; 226490852 ; 245323584 ; 249582551 ; 252214726
CAS Number
110267-81-7
TTD Drug ID
D04BEN
Formula
C25H25NO9
Canonical SMILES
CC(=O)C1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)OC5CC(C(CO5)O)O)N
InChI
1S/C25H25NO9/c1-10(27)25(26)7-13-18(16(8-25)35-17-6-14(28)15(29)9-34-17)24(33)20-19(23(13)32)21(30)11-4-2-3-5-12(11)22(20)31/h2-5,14-17,28-29,32-33H,6-9,26H2,1H3/t14?,15?,16-,17?,25-/m0/s1
InChIKey
VJZITPJGSQKZMX-HUVCIAIMSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Amrubicin metabolite MA DM002538
70833472
Reduction - Reduction 1 [3]
Amrubicinol DM002536
11755113
Reduction - Reduction 1 [3]
Amrubicin metabolite MB DM002537
102121419
Reduction - Reduction 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000669 CNF-3140 Amrubicinol Reduction - Reduction CPR333 [3]
MR000670 CNF-3140 Amrubicin metabolite MA Reduction - Reduction CPR33 ... [3]
MR000668 Amrubicinol Amrubicin metabolite MB Reduction - Reduction CPR33 ... [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
DnaJ homolog subfamily A member 2 (CPR3) DMEN056 Homo sapiens
DNJA2_HUMAN
3.5.1.6
[2]
NADPH-cytochrome P450 reductase (CPR) DME0076 Homo sapiens
NCPR_HUMAN
1.6.2.4
[3]
References
1 ClinicalTrials.gov (NCT00547651) AMR PH GL 2007 CL001 Phase 3 Trial in Patients With Small Cell Lung Cancer After Failure of First-Line Chemotherapy.
2 Characterization of the enzymes involved in the in vitro metabolism of amrubicin hydrochloride Xenobiotica. 2005 Dec;35(12):1121-33. doi: 10.1080/00498250500342746.
3 Characterization of the enzymes involved in the in vitro metabolism of amrubicin hydrochloride. Xenobiotica. 2005 Dec;35(12):1121-33.

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.