Ro31-8220 - Moligand™ , CAS No.R613239

CAS: R613239 Cat. No.: R613239 PubChem CID: 5083

GRADE & PURITY Moligand™

Synonyms

3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate | Bisindolylmaleimide 11b | EX-A384 | Ro 31 8220 | 3-(3-(4-(1-methyl-1h-indol-3-yl)-2,5-dioxo-2,5-dihydro-1h-pyrrol-3-yl)-1h-indol-1-yl)propyl c

Storage

Room temperature

Specifications

Sinonimi

3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl carbamimidothioate | Bisindolylmaleimide 11b | EX-A384 | Ro 31 8220 | 3-(3-(4-(1-methyl-1h-indol-3-yl)-2,5-dioxo-2,5-dihydro-1h-pyrrol-3-yl)-1h-indol-1-yl)propyl c

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Nomi e identificatori

• Sorrisi canonici: NC(=N)SCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C
• IUPAC Name: 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propylsulfanylmethanimidamide
• InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
• INCHI: 1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
• Isomeri SMILES: CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N
• PubChem CID: 5083

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles N-methylpyrroles Benzenoids Heteroaromatic compounds N-acylimines Isothioureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - N-acylimine - Isothiourea - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Sulfenyl compound - Carboximidamide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Imine - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound
• Descrizione: 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: indoles - maleimides - imidothiocarbamic ester

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

Obiettivi associati (umani)

SIRT2 Tchem NAD-dependent protein deacetylase sirtuin-2 (0 Activities)

Discover Target: SIRT2

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

PIM1 Tchem Serine/threonine-protein kinase pim-1 (0 Activities)

Discover Target: PIM1

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

RPS6KB1 Tchem Ribosomal protein S6 kinase beta-1 (0 Activities)

Discover Target: RPS6KB1

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

RPS6KA2 Tchem Ribosomal protein S6 kinase alpha-2 (0 Activities)

Discover Target: RPS6KA2

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

RPS6KA5 Tchem Ribosomal protein S6 kinase alpha-5 (0 Activities)

Discover Target: RPS6KA5

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

GSK3B Tclin Glycogen synthase kinase-3 beta (0 Activities)

Discover Target: GSK3B

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

RPS6KA3 Tchem Ribosomal protein S6 kinase alpha-3 (0 Activities)

Discover Target: RPS6KA3

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

Proprietà chimiche e fisiche

• Peso molecolare: 457.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 457.157 Da
• Monoisotopic Mass: 457.157 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 845.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Domande frequenti

What are the CAS number, molecular formula and molecular weight?

The CAS Number is R613239. InChIKey DSXXEELGXBCYNQ-UHFFFAOYSA-N.

How should this product be stored?

Store at room temperature.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.