Eribulin - Moligand™, ≥98% , Inhibitor of tubulin beta class I, CAS No.253128-41-5, Inhibitor of tubulin beta class I

CAS: 253128-41-5 Cat. No.: E610177 Molecular Weight: 729.9 EC Number: 803-583-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

UFNVPOGXISZXJD-JBQZKEIOSA-N | AMY22567 | eribuline | 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)dioxa

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Eribulin (B1939) is a nonpaclitaxel microtubule kinetic inhibitor with anticancer activity that inhibits polymerization of microtubule protein subunits by preventing lengthening and shortening of microtubules during cell division.Eribulin is used in the study of metastatic breast cancer and solid tumors.

Specifications

Synonyms

UFNVPOGXISZXJD-JBQZKEIOSA-N | AMY22567 | eribuline | 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)dioxa

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of tubulin beta class I

Purity

≥98%

Names and Identifiers

• Canonical Smiles: NC[C@H](C[C@H]1O[C@@H]2[C@@H]([C@H]1OC)CC(=O)C[C@H]1CC[C@H]3[C@H](O1)[C@@H]1O[C@]4(CC[C@@H]5O[C@@H](CC[C@@H]6O[C@H](C2)C(=C)[C@@H](C6)C)C(=C)C5)O[C@@H]2[C@H](O3)[C@H]1O[C@@H]2C4)O
• InChIKey: UFNVPOGXISZXJD-JBQZKEIOSA-N
• 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
• Isomeric SMILES: C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O
• Alternate CAS: 441045-17-6
• Molecular Weight: 729.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Furopyrans
• Alternative Parents: Furofurans 1,3-dioxepanes 1,4-dioxepanes Ketals Pyrans Oxanes Monosaccharides Tetrahydrofurans Furans Secondary alcohols 1,2-aminoalcohols Cyclic ketones Oxacyclic compounds Dialkyl ethers Monoalkylamines Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Furopyran - Furofuran - 1,3-dioxepane - 1,4-dioxepane - Dioxepane - Ketal - Monosaccharide - Oxane - Pyran - Furan - Tetrahydrofuran - 1,2-aminoalcohol - Ketone - Cyclic ketone - Secondary alcohol - Acetal - Dialkyl ether - Ether - Oxacycle - Primary amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Primary aliphatic amine - Carbonyl group - Amine - Alcohol - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
• External Descriptors: cyclic ketone - primary amino compound - macrocycle - polyether - polycyclic ether - cyclic ketal

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

TUBB Tclin Tubulin beta chain (1 Activities)

Discover Target: TUBB

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Homo sapiens (32628 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DLD-1 (17511 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MES-SA (905 Activities)

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Associated Targets(non-human)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 729.900 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 4
• Exact Mass: 729.409 Da
• Monoisotopic Mass: 729.409 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1380.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 19
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1