ERIBULIN

Search structure
Synonyms:
Status: Approved (2010)
Entry Type: Small molecule
Molecule Category: Parent
ATC: L01XX41
UNII: LR24G6354G

Structure
InChI Key UFNVPOGXISZXJD-JBQZKEIOSA-N
Smile C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H59NO11
Molecular Weight 729.91
AlogP 3.44
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 146.39
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 52.0

Pharmacology

Primary Target
tubulin beta class I

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Neoplasms 4 D009369 ClinicalTrials
Carcinoma, Non-Small-Cell Lung 3 D002289 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Breast Neoplasms 3 D001943 ClinicalTrials
Inflammatory Breast Neoplasms 2 D058922 ClinicalTrials
Hereditary Breast and Ovarian Cancer Syndrome 2 D061325 ClinicalTrials
Sarcoma 2 D012509 ClinicalTrials
Hemangiosarcoma 2 D006394 ClinicalTrials
Hemangioendothelioma, Epithelioid 2 D018323 ClinicalTrials
Solitary Fibrous Tumors 2 D054364 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Carcinoma, Renal Cell 1 D002292 ClinicalTrials
Ovarian Neoplasms 1 D010051 ClinicalTrials
Melanoma 1 D008545 ClinicalTrials
Fallopian Tube Neoplasms 1 D005185 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 253128-41-5
ChEBI 63587
ChEMBL CHEMBL1683590
DrugBank DB08871
DrugCentral 4171
FDA SRS LR24G6354G
Guide to Pharmacology 6813
PDB 6K9
PubChem 11354606
SureChEMBL SCHEMBL15783821
ZINC ZINC000169344691
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