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

General Information of Drug (ID: DR0601)
Drug Name
Eribulin
Synonyms
Eribulin; Eribulin [INN]; LR24G6354G; 2-(3-Amino-2-hydroxypropyl)hexacosahydro-3-methoxy-26-methyl-20,27-bis(methylene)11,15-18,21-24,28-triepoxy-7,9-ethano-12,15-methano-9H,15H-furo(3,2-i)furo(2',3'-5,6)pyrano(4,3-b)(1,4)dioxacyclopentacosin-5-(4H)-one; ER 086526; 253128-41-5; CHEBI:63587; UNII-LR24G6354G
Indication Breast cancer [ICD11: 2C60] Approved [1]
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 729.9 Topological Polar Surface Area 146
Heavy Atom Count 52 Rotatable Bond Count 4
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 12
Cross-matching ID
PubChem CID
11354606
PubChem SID
16446284 ; 135253408 ; 135611179 ; 164147247 ; 175268313 ; 178103419 ; 210274856 ; 210280489 ; 240715658
ChEBI ID
CHEBI:63587
CAS Number
253128-41-5
TTD Drug ID
D0KK2E
Formula
C40H59NO11
Canonical SMILES
CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O
InChI
1S/C40H59NO11/c1-19-11-24-5-7-28-20(2)12-26(45-28)9-10-40-17-33-36(51-40)37-38(50-33)39(52-40)35-29(49-37)8-6-25(47-35)13-22(42)14-27-31(16-30(46-24)21(19)3)48-32(34(27)44-4)15-23(43)18-41/h19,23-39,43H,2-3,5-18,41H2,1,4H3/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+/m1/s1
InChIKey
UFNVPOGXISZXJD-JBQZKEIOSA-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
Unclear DM009999 N. A. Unclear . [2]
Eribulin M1 DM002459 N. A. Unclear 1 [2]
Eribulin M2 DM002460 N. A. Unclear 1 [2]
Eribulin M3 DM002461 N. A. Unclear 1 [2]
Eribulin M4 DM002462 N. A. Unclear 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000924 Eribulin Eribulin M1 Unclear Unclear [2]
MR000925 Eribulin Eribulin M2 Unclear Unclear [2]
MR000926 Eribulin Eribulin M3 Unclear Unclear [2]
MR000927 Eribulin Eribulin M4 Unclear Unclear [2]
MR000928 Eribulin . Unclear Unclear [2]
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 Eribulin was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
2 Delineation of the interactions between the chemotherapeutic agent eribulin mesylate (E7389) and human CYP3A4. Cancer Chemother Pharmacol. 2008 Sep;62(4):707-16.

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