ML786 dihydrochloride , CAS No.1237536-18-3

CAS: 1237536-18-3 Cat. No.: M1436492 Molecular Weight: 538.5623646 PubChem CID: 90488999

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ML786 dihydrochloride is a potent and orally bioavailable Raf inhibitor, with IC 50 s of 2.1, 4.2, and 2.5 nM for V600E ΔB-Raf , wt B-Raf , and C-Raf , respectively. ML786 dihydrochloride also inhibits Abl-1 , DDR2 , EPHA2 , KDR , and RET ( IC 50 =<0.5, 7.0, 11, 6.2, 0.8 nM). ML786 dihydrochloride can be used for the research of cancers.

Specifications

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

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC(=CC(=C1)C(=O)NC2CCC3=C(C2)C=C(C=C3)OC4=C5CCC(=O)NC5=NC=C4)C(F)(F)F)N.Cl.Cl
• IUPAC Name: 3-(2-aminopropan-2-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;dihydrochloride
• InChIKey: DNMWHXHMDZCGEX-GHVWMZMZSA-N
• INCHI: 1S/C29H29F3N4O3.2ClH/c1-28(2,33)19-11-18(12-20(15-19)29(30,31)32)27(38)35-21-5-3-16-4-6-22(14-17(16)13-21)39-24-9-10-34-26-23(24)7-8-25(37)36-26;;/h4,6,9-12,14-15,21H,3,5,7-8,13,33H2,1-2H3,(H,35,38)(H,34,36,37);2*1H/t21-;;/m1../s1
• Isomeric SMILES: CC(C)(C1=CC(=CC(=C1)C(=O)N[C@@H]2CCC3=C(C2)C=C(C=C3)OC4=C5CCC(=O)NC5=NC=C4)C(F)(F)F)N.Cl.Cl
• PubChem CID: 90488999
• Molecular Weight: 538.5623646

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Trifluoromethylbenzenes Tetralins Naphthyridines Benzamides Phenylpropanes Benzoyl derivatives Phenol ethers Aralkylamines Pyridines and derivatives Imidolactams Heteroaromatic compounds Lactams Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Naphthyridine - Trifluoromethylbenzene - Tetralin - Benzamide - Phenylpropane - Benzoic acid or derivatives - Phenol ether - Benzoyl - Aralkylamine - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Carboxamide group - Amino acid or derivatives - Secondary carboxylic acid amide - Lactam - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Alkyl fluoride - Primary aliphatic amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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