Metarrestin (ML246) - 10mM in DMSO , CAS No.1443414-10-5

CAS: 1443414-10-5 Cat. No.: M421627 Molecular Weight: 474.6

GRADE & PURITY 10mM in DMSO

Synonyms

Metarrestin | AC-36411 | BDBM50606398 | trans-4-(7-benzyl-4-imino-5,6-diphenyl-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-3-yl) cyclohexanol | KSC-251-95-1 | trans-4-(4,7-Dihydro-4-imino-5,6-diphenyl-7-(phenylmethyl)-3H-pyrrolo(2,3-d)pyrimidin-3-yl)cyclohexan

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Metarrestin (ML246) Metarrestin (ML246) is an orally active and specific perinucleolar compartment (PNC) inhibitor that disrupts the nucleolar structure and inhibits RNA polymerase (Pol) I transcription. Metarrestin blocks metastatic development and extends survival in mouse cancer models.

Targets

PNC ; RNA Pol I

Specifications

Synonyms

Metarrestin | AC-36411 | BDBM50606398 | trans-4-(7-benzyl-4-imino-5, 6-diphenyl-4, 7-dihydro-3h-pyrrolo[2, 3-d]pyrimidin-3-yl) cyclohexanol | KSC-251-95-1 | trans-4-(4, 7-Dihydro-4-imino-5, 6-diphenyl-7-(phenylmethyl)-3H-pyrrolo(2, 3-d)pyrimidin-3-yl)cyclohexan

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Metarrestin (ML246) is an orally active and specific perinucleolar compartment (PNC) inhibitor that disrupts the nucleolar structure and inhibits RNA polymerase (Pol) I transcription. Metarrestin blocks metastatic development and extends survival in mouse

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C1CC(CCC1N2C=NC3=C(C2=N)C(=C(N3CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)O
• IUPAC Name: 4-(7-benzyl-4-imino-5,6-diphenylpyrrolo[2,3-d]pyrimidin-3-yl)cyclohexan-1-ol
• InChIKey: WSMXAUJFLWRPNT-UHFFFAOYSA-N
• INCHI: 1S/C31H30N4O/c32-30-28-27(23-12-6-2-7-13-23)29(24-14-8-3-9-15-24)34(20-22-10-4-1-5-11-22)31(28)33-21-35(30)25-16-18-26(36)19-17-25/h1-15,21,25-26,32,36H,16-20H2
• Isomeric SMILES: C1CC(CCC1N2C=NC3=C(C2=N)C(=C(N3CC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)O
• Molecular Weight: 474.6
• Reaxy-Rn: 33255685
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33255685&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Cyclohexanols Pyrimidines and pyrimidine derivatives Imidolactams Benzene and substituted derivatives Heteroaromatic compounds Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3-diphenylpyrrole - Pyrrolo[2,3-d]pyrimidine - Pyrrolopyrimidine - Cyclohexanol - Imidolactam - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Cyclic alcohol - Secondary alcohol - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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

• Molecular Weight: 474.600 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 474.242 Da
• Monoisotopic Mass: 474.242 Da
• Topological Polar Surface Area: 64.599 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 759.000
• 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