MRT 10 - ≥98% , CAS No.330829-30-6

CAS: 330829-30-6 Cat. No.: M287792 Molecular Weight: 465.52 EC Number: 694-371-1

GRADE & PURITY ≥98%

Synonyms

EX-A7242 | J-019016 | MRT-10, >=98% (HPLC) | MS-28575 | 3,4,5-trimethoxy-N-({3-[(phenylcarbonyl)amino]phenyl}carbamothioyl)benzamide | AKOS000619111 | N-((3-Benzamidophenyl)carbamothioyl)-3,4,5-trimethoxybenzamide | n-(3-benzamidophenylcarbamothioyl)-3,4,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description

MRT-10 is a seven-transmembrane receptor smoothened (Smo) antagonist with an IC50 of 0.65 μM in the micromolar range in various Hedgehog (Hh) assays. MRT-10 binds to the Smo receptor at the level of the Bodipycyclopamine binding site. MRT-10 can be used for the research of cancer.

Specifications

Synonyms

EX-A7242 | J-019016 | MRT-10, >=98% (HPLC) | MS-28575 | 3, 4, 5-trimethoxy-N-({3-[(phenylcarbonyl)amino]phenyl}carbamothioyl)benzamide | AKOS000619111 | N-((3-Benzamidophenyl)carbamothioyl)-3, 4, 5-trimethoxybenzamide | n-(3-benzamidophenylcarbamothioyl)-3, 4,

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Smoothened (Smo) receptor antagonist (IC50= 0.5μM in HEK293 cells transiently expressing mouse Smo). Inhibits ShhN-induced Gli luciferase reporter activity in Shh-light 2 cells (IC50= 2.5μM); acts as an inverse agonist during nontranscriptional Hedgehog p

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

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191726
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191726
• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3
• IUPAC Name: N-[(3-benzamidophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
• InChIKey: KVQVEZQDNHMQJV-UHFFFAOYSA-N
• INCHI: 1S/C24H23N3O5S/c1-30-19-12-16(13-20(31-2)21(19)32-3)23(29)27-24(33)26-18-11-7-10-17(14-18)25-22(28)15-8-5-4-6-9-15/h4-14H,1-3H3,(H,25,28)(H2,26,27,29,33)
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)NC(=S)NC2=CC=CC(=C2)NC(=O)C3=CC=CC=C3
• Molecular Weight: 465.52
• Reaxy-Rn: 21883721
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21883721&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: N-acyl-phenylthioureas Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Thioureas Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - N-acyl-phenylthiourea - N-phenylthiourea - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxamide group - Thiourea - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Associated Targets(Human)

HT-29 (80576 Activities)

Explore this target

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

SMO Tclin Smoothened homolog (1371 Activities)

Discover Target: SMO

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

Associated Targets(non-human)

C3H 10T1/2 (488 Activities)

Explore this target

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

Shh Sonic hedgehog protein (356 Activities)

Discover Target: Shh

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 46.55, Max Conc. mM: 100
• Molecular Weight: 465.500 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 465.136 Da
• Monoisotopic Mass: 465.136 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 658.000
• 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