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

General Information of Drug (ID: DR1795)
Drug Name
EPO-906
Synonyms
Epothilon B; Epothilone B; Epothilone B (EPO906, Patupilone); Epothilone-B; GNF-PF-193; Patupilone; Patupilone (EPO906, Epothilone B); Patupilone [INN]; UEC0H0URSE; (-)-Epothilone B; 152044-54-7; 7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-3-[1-METHYL-2-(2-METHYL-THIAZOL-4-YL)VINYL]-4,17-DIOXABICYCLO[14.1.0]HEPTADECANE-5,9-DIONE; CHEBI:31550; Epo B; EpoB; MFCD02101921; EPO 906; EPO 906A; EPO906; UNII-UEC0H0URSE
Indication Breast cancer [ICD11: 2C60] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 507.7 Topological Polar Surface Area 138
Heavy Atom Count 35 Rotatable Bond Count 2
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 8
Cross-matching ID
PubChem CID
448013
PubChem SID
14301 ; 520207 ; 830084 ; 7887332 ; 10300156 ; 12014962 ; 14762393 ; 14860221 ; 17424973 ; 24724475 ; 36553605 ; 49963244 ; 50125842 ; 57404848 ; 74380521 ; 80868833 ; 99437114 ; 103306054 ; 104638848 ; 124772091 ; 125163996 ; 126623079 ; 126671632 ; 131299984 ; 131333506 ; 131480855 ; 136367402 ; 136367813 ; 137262638 ; 142438244 ; 152090491 ; 152258740 ; 152344296 ; 160647585 ; 162011973 ; 162037563 ; 162172155 ; 164841003 ; 172125880 ; 177748943 ; 179117109 ; 184812277 ; 198964552 ; 221678840 ; 223404331 ; 223660093 ; 223702472 ; 226395914 ; 243996700 ; 249719024
ChEBI ID
CHEBI:31550
CAS Number
11050-94-5
TTD Drug ID
D0CV7Z
Formula
C27H41NO6S
Canonical SMILES
CC1CCCC2(C(O2)CC(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
InChI
1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
InChIKey
QXRSDHAAWVKZLJ-PVYNADRNSA-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
EPO-906 Epothilone B Metabolite M2 DM005594
101080650
Unclear 1 [3]
EPO-906 Epothilone B Metabolite M1 DM005596 N. A. Unclear 2 [3]
EPO-906 Epothilone B Metabolite M3 DM005595
101080648
Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005963 EPO-906 EPO-906 Epothilone B Metabolite M2 Unclear Unclear [3]
MR005964 EPO-906 Epothilone B Metabolite M2 EPO-906 Epothilone B Metabolite M3 Unclear Unclear [3]
MR005965 EPO-906 Epothilone B Metabolite M2 EPO-906 Epothilone B Metabolite M1 Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005849)
2 The effect of ketoconazole on the pharmacokinetics and pharmacodynamics of ixabepilone: a first in class epothilone B analogue in late-phase clinical development. Clin Cancer Res. 2008 May 1;14(9):2701-9.
3 In vivo metabolism of epothilone B in tumor-bearing nude mice: identification of three new epothilone B metabolites by capillary high-pressure liquid chromatography/mass spectrometry/tandem mass spectrometry

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