Obatoclax Mesylate - ≥97% , Bcl-2-like protein 10 inhibitor, CAS No.803712-79-0, Bcl-2-like protein 10 inhibitor

CAS: 803712-79-0 Cat. No.: O127383 Molecular Weight: 413.5 EC Number: 804-325-6

GRADE & PURITY ≥97%

Synonyms

Ethyl beta-D-glucopyranosiduronate | 2-(2-((3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE)-3-METHOXY-2H-PYRROL-5-YL)-1H-INDOLE MONOMETHANESULPHONATE | 3-Carboxy-2,5-dimethyl-1H-pyrrol-2-ylmethylene)-5-(1H-indol-2-yl)-3-methoxy-2H-pyrrolium, mesylate salt | Obat

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Obatoclax (GX15-070) is an antagonist of Bcl-2 with Ki of 0.22 μM, can assist in overcoming MCL-1 mediated resistance to apoptosis. Phase 3.
A novel Bcl-2 homology domain-3 (BH3) mimetic.

Specifications

Synonyms

Ethyl beta-D-glucopyranosiduronate | 2-(2-((3, 5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE)-3-METHOXY-2H-PYRROL-5-YL)-1H-INDOLE MONOMETHANESULPHONATE | 3-Carboxy-2, 5-dimethyl-1H-pyrrol-2-ylmethylene)-5-(1H-indol-2-yl)-3-methoxy-2H-pyrrolium, mesylate salt | Obat

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Inhibitor of Bcl-2 family members (IC50values are 1.11 - 7 μM). Inhibits the interaction of a BH3 domain peptide with 6 members of the Bcl-2 family (Bcl-2, Bcl-XL, Mcl-1, Bcl-W, A1, and Bcl-B)in vitro. Has antiapoptotic and antitumor effects in several tu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Mechanism of action

Bcl-2-like protein 10 inhibitor

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(N1)C=C2C(=CC(=C3C=C4C=CC=CC4=N3)N2)OC)C.CS(=O)(=O)O
• IUPAC Name: (2Z)-2-[(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methoxypyrrol-2-ylidene]indole;methanesulfonic acid
• InChIKey: ZVAGBRFUYHSUHA-LZOXOEDVSA-N
• INCHI: 1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21,23H,1-3H3;1H3,(H,2,3,4)/b18-17-,19-10-
• Isomeric SMILES: CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C.CS(=O)(=O)O
• Molecular Weight: 413.5
• Reaxy-Rn: 30929965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30929965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Dipyrrins
• Alternative Parents: Indoles and derivatives Alkyl aryl ethers Benzenoids Sulfonyls Organosulfonic acids Methanesulfonates Heteroaromatic compounds Alkanesulfonic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Dipyrrin - Indole or derivatives - Alkyl aryl ether - Benzenoid - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Heteroaromatic compound - Ether - Azacycle - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipyrrins. These are compounds containing two pyrrole rings fused via a methine (-C=) group.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 20.67, Max Conc. mM: 50
• Molecular Weight: 413.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 413.141 Da
• Monoisotopic Mass: 413.141 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 869.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 2

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