Bisindolylmaleimide XI hydrochloride - ≥98% , CAS No.145333-02-4

CAS: 145333-02-4 Cat. No.: B275765 Molecular Weight: 489.01

GRADE & PURITY ≥98%

Synonyms

SCHEMBL4293276 | 3-(8-((dimethylamino)methyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione hydrochloride | Bisindolylmaleimide XI hydrochloride, >=98% (TLC), solid | 2-(8-[(Dimethylamino)methyl]-6,7,8,9-tetrah

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Shipped at Room Temperature. Store at -20°C. Store under desiccating conditions.

Specifications

Synonyms

SCHEMBL4293276 | 3-(8-((dimethylamino)methyl)-6, 7, 8, 9-tetrahydropyrido[1, 2-a]indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2, 5-dione hydrochloride | Bisindolylmaleimide XI hydrochloride, >=98% (TLC), solid | 2-(8-[(Dimethylamino)methyl]-6, 7, 8, 9-tetrah

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Selective, cell- permeable protein kinase C (PKC) inhibitor that displays 10- fold greater selectivity for PKCα (IC 50 = 9 nM) and 4- fold greater selectivity for PKCβI (IC 50 = 28 nM) over Ca 2+ - independent PKCε (IC 50 = 108 nM).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CC5=C(C=C4)C=C6N5CCC(C6)CN(C)C.Cl
• IUPAC Name: 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
• InChIKey: WMVQGKBSNAIMHI-UHFFFAOYSA-N
• INCHI: 1S/C28H28N4O2.ClH/c1-30(2)15-17-10-11-32-20(12-17)13-18-8-9-19(14-24(18)32)25-26(28(34)29-27(25)33)22-16-31(3)23-7-5-4-6-21(22)23;/h4-9,13-14,16-17H,10-12,15H2,1-3H3,(H,29,33,34);1H
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CC5=C(C=C4)C=C6N5CCC(C6)CN(C)C.Cl
• WGK Germany: 3
• Molecular Weight: 489.01
• Reaxy-Rn: 27471042
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27471042&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Maleimides Aralkylamines N-methylpyrroles Benzenoids Pyrrolines N-unsubstituted carboxylic acid imides Heteroaromatic compounds Dicarboximides Trialkylamines Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Maleimide - Aralkylamine - N-methylpyrrole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Carboxylic acid imide - Dicarboximide - Carboxylic acid imide, n-unsubstituted - Pyrrole - Pyrroline - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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: Soluble in DMSO to 10 mM (with warming)
• Molecular Weight: 489.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 488.198 Da
• Monoisotopic Mass: 488.198 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 868.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3