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

General Information of Drug (ID: DR1817)
Drug Name
Eribulin mesylate
Synonyms
Eribulin (mesylate); Eribulin mesilate; Eribulin mesilate (JAN); Eribulin mesylate (USAN); Eribulin mesylate [USAN]; Halaven; Halaven (TN); QAMYWGZHLCQOOJ-WRNBYXCMSA-N; 441045-17-6; B-1939; E-7389; CHEBI:70710; CHEMBL1683544; CS-2803; D08914; E 7389; E7389; HY-13442A; NSC-707389; AV9U0660CW; UNII-AV9U0660CW
Indication Breast cancer [ICD11: 2C60] Approved []
Structure
3D MOL is unavailable 2D MOL
Pharmaceutical Properties Molecular Weight 826 Topological Polar Surface Area 209
Heavy Atom Count 57 Rotatable Bond Count 4
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 15
Cross-matching ID
PubChem CID
17755248
ChEBI ID
CHEBI:70710
CAS Number
441045-17-6
TTD Drug ID
D0XQ5X
Formula
C41H63NO14S
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.CS(=O)(=O)O
InChI
1S/C40H59NO11.CH4O3S/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;1-5(2,3)4/h19,23-39,43H,2-3,5-18,41H2,1,4H3;1H3,(H,2,3,4)/t19-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39+,40+;/m1./s1
InChIKey
QAMYWGZHLCQOOJ-WRNBYXCMSA-N
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
[1]
References
1 Eribulin, a microtubule inhibitor for metastatic breast cancer. Oncology (Williston Park). 2011 Feb;25(2 Suppl Nurse Ed):46-8.

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