The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016

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Preferred Name	eribulin
Synonyms	(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-bis(methylene)-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1(3,32).1(3,33).1(6,9).1(12,16).0(18,22).0(29,36).0(31,35)]hentetracontan-24-one (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1?,??.1?,??.1?,?.1??,??.0??,??.0??,??.0??,??]hentetracontan-24-one 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 C40H59NO11
ID	http://purl.obolibrary.org/obo/CHEBI_63587
AHFScode	920000 100000
ATCCode	L01XX41
CASRN	253128-41-5
DBBrand	halaven
DBSynonym	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 l01xx41 eribulin mesylate er-086526 halaven nsc-707389 e7389
Definition	A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage Eribulin is a microtubule inhibitor indicated for the treatment of patients with metastatic breast cancer who have previously received at least two chemotherapeutic regimens for the treatment of metastatic disease. Eribulin was isolated from the marine sponge Halichondria okadai. Eribulin is also being investigated for use in the treatment of advanced solid tumors. [PMID: 23010853]
has role	http://purl.obolibrary.org/obo/CHEBI_35610 http://purl.obolibrary.org/obo/CHEBI_61951
InChI	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 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	InChIKey=UFNVPOGXISZXJD-JBQZKEIOSA-N InChIKey=UFNVPOGXISZXJD-WVMZDRIUSA-N
label	eribulin
prefixIRI	obo2:CHEBI_63587
prefLabel	eribulin
SMILES	[H][C@@]12O[C@@]3([H])CCC4CC(=O)C[C@H]5[C@H](C[C@H]6O[C@H](C[C@@H](C)C6=C)CC[C@@H]6O[C@H](CC6=C)CC[C@@]67C[C@@H](O[C@H]1[C@@H](O6)[C@@]3([H])O4)[C@@H]2O7)O[C@H](C[C@H](O)CN)[C@@H]5OC [H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C
Synonym	(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-bis(methylene)-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1(3,32).1(3,33).1(6,9).1(12,16).0(18,22).0(29,36).0(31,35)]hentetracontan-24-one (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1?,??.1?,??.1?,?.1??,??.0??,??.0??,??.0??,??]hentetracontan-24-one 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 C40H59NO11
xref	ChEMBL:1173717 CASRN:253128-41-5 Drugs.com:http://www.drugs.com/halaven.html National Drug Code Directory:62856-389-01 RxList:http://www.rxlist.com/halaven-drug.htm ChEBI:63587 PDRhealth:http://www.pdrhealth.com/info/v1us/halaven Wikipedia:http://en.wikipedia.org/wiki/Eribulin Reaxys:9893060 Wikipedia:Eribulin
subClassOf	http://purl.obolibrary.org/obo/dinto_000055

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Mapping To	Ontology	Source
http://purl.obolibrary.org/obo/CHEBI_63587	PDRO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63587	CHEBI	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63587	BERO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63587	DDSS	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63587	DRON	SAME_URI
http://phenomebrowser.net/ontologies/mesh/mesh.owl#C490954	RH-MESH	LOOM
http://www.phoc.org.cn/pmo/class/PMO_00026209	PMAPP-PMO	LOOM
http://evs.nci.nih.gov/ftp1/NDF-RT/NDF-RT.owl#N0000182260	ODAE	LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C96748	NCIT	LOOM
http://purl.bioontology.org/ontology/ATC/L01XX41	ATC	LOOM
http://purl.bioontology.org/ontology/MESH/C490954	MESH	LOOM
https://go.drugbank.com/drugs/DB08871	MDM	LOOM
http://purl.bioontology.org/ontology/RXNORM/1045453	RXNORM	LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/708166000	SNOMEDCT	LOOM
http://purl.bioontology.org/ontology/VANDF/4030302	VANDF	LOOM
http://purl.obolibrary.org/obo/CHEBI_63587	PDRO	LOOM
http://purl.obolibrary.org/obo/CHEBI_63587	CHEBI	LOOM
http://purl.obolibrary.org/obo/CHEBI_63587	BERO	LOOM
http://purl.obolibrary.org/obo/CHEBI_63587	DDSS	LOOM
http://purl.obolibrary.org/obo/CHEBI_63587	DRON	LOOM
http://purl.obolibrary.org/obo/NCIT_C96748	BERO	LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000182260	NDFRT	LOOM
http://purl.bioontology.org/ontology/NDDF/013558	NDDF	LOOM
http://purl.obolibrary.org/obo/DRON_00020018	ODNAE	LOOM