MRT-83 - Moligand™,≥99% , CAS No.1263131-92-5

CAS: 1263131-92-5 Cat. No.: M646192 Formula: C₃₁H₃₀N₄O₅ Molecular Weight: 538.59

GRADE & PURITY Moligand™, ≥99%

Synonyms

N-(2-Methyl-5-(3-(3,4,5-trimethoxybenzoyl)guanidino)phenyl)-[1,1'-biphenyl]-4-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

MRT-83 is a potent antagonist of Smo , with an IC 50 in the nanomolar range. MRT-83 also blocks Hedgehog (Hh) signaling.

In Vitro

MRT-83 displays full antagonist properties with an IC 50 (~3 nM) for inhibiting ShhN (3 nM)-induced proliferation of rat GCPs. MRT-83 also blocks SAG (0.01 μM)-induced proliferation of GCPs (IC 50 ~6 nM). MRT-83 blocks BC binding to HEK-hSmo cells in a dose-dependent manner with an IC 50 of 4.6 nM. MRT-83 abrogates BC binding to cells expressing mouse Smo with an IC 50 of 14 nM, which is in good correlation with its IC 50 in the Shh-light2 and alkaline phosphatase assays. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

Animals treated with ShhN in the presence of MRT-83 are as healthy as those of the other groups but up-regulation of Ptc transcription in the SVZ of these animals is no longer observed in agreement with a complete inhibition of ShhN-mediated effects (8.7±2.4 Ptc + cells/section, n=9) and is not different from vehicle-mediated effects. MRT-83 but not MRT-36 antagonizes the up-regulation of Ptc transcription induced by ShhN in vivo in the SVZ of the LV . MCE has not independently confirmed the accuracy of these methods. They are for reference only. 

Form:Solid

IC50& Target:Smo

Specifications

Synonyms

N-(2-Methyl-5-(3-(3,4,5-trimethoxybenzoyl)guanidino)phenyl)-[1,1'-biphenyl]-4-carboxamide

Specifications & Purity

Moligand™,≥99%

Biochemical and Physiological Mechanisms

MRT-83 is a potent antagonist of Smo , with an IC 50 in the nanomolar range. MRT-83 also blocks Hedgehog (Hh) signaling.

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.

Grade

Moligand™

Action Type

ANTAGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N=C(N)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
• IUPAC Name: 3,4,5-trimethoxy-N-[N'-[4-methyl-3-[(4-phenylbenzoyl)amino]phenyl]carbamimidoyl]benzamide
• InChIKey: BKTMNLKJWHVZRN-UHFFFAOYSA-N
• INCHI: 1S/C31H30N4O5/c1-19-10-15-24(33-31(32)35-30(37)23-16-26(38-2)28(40-4)27(17-23)39-3)18-25(19)34-29(36)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-18H,1-4H3,(H,34,36)(H3,32,33,35,37)
• Isomeric SMILES: CC1=C(C=C(C=C1)N=C(N)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)NC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
• Alternate CAS: 1359944-60-7
• Molecular Weight: 538.59

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: Biphenyls and derivatives Diaminotoluenes Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Acylguanidines Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Carboximidamides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Biphenyl - Benzamide - Diaminotoluene - Benzoic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Benzoyl - Phenol ether - Alkyl aryl ether - Acylguanidine - Toluene - Secondary carboxylic acid amide - Carboxamide group - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Ether - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organonitrogen 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)

SMO Tclin Smoothened homolog (2 Activities)

Discover Target: SMO

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

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 250 mg/mL (464.17 mM; Need ultrasonic)
• Molecular Weight: 538.600 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 538.222 Da
• Monoisotopic Mass: 538.222 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 841.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 1263131-92-5, the molecular formula is C31H30N4O5, and the molecular weight is 538.59 g/mol. InChIKey BKTMNLKJWHVZRN-UHFFFAOYSA-N.

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.