Ensartinib (X-396) dihydrochloride - 10mM in DMSO , CAS No.2137030-98-7

CAS: 2137030-98-7 Cat. No.: E422580 Molecular Weight: 634.36 PubChem CID: 138320013

GRADE & PURITY 10mM in DMSO

Synonyms

Ensartinib hydrochloride | Ensartinib hydrochloride (USAN) | 3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(((3R,5S)-3,5-dimethyl-1-piperazinyl)carbonyl)phenyl)-, hydrochloride (1:2) | UNII-C2FR6VT1BQ | Ensartinib di

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

Ensartinib (X-396) dihydrochloride Ensartinib (X-396) is a potent new-generation ALK inhibitor with high activity against a broad range of known crizotinib-resistant ALK mutations and CNS metastases. It potently inhibits both wild-type ALK and ALK variants (F1174, C1156Y, L1196M, S1206R, T1151, and G1202R mutants) with in vitro IC50s of <4 nM.

Targets

TPM3-TRKA (Cell-free assay); TRKC (Cell-free assay); GOPC-ROS1 (Cell-free assay); ALK (Cell-free assay); ALK variants (Cell-free assay) <1 nM; <1 nM; <1 nM; <4 nM; <4 nM

In vitro

Ensartinib potently inhibits both wild-type ALK and all evaluated ALK variants (F1174, C1156Y, L1196M, S1206R, T1151, and G1202R mutants) with in vitro IC50s of <4 nM. Besides ALK, ensartinib also potently inhibits TPM3-TRKA, TRKC and GOPC-ROS1 with an IC50 of <1 nM, and inhibits EphA2, EphA1, EphB1 and c-MET with an IC50 of 1-10 nM.

Specifications

Synonyms

Ensartinib hydrochloride | Ensartinib hydrochloride (USAN) | 3-Pyridazinecarboxamide, 6-amino-5-((1R)-1-(2, 6-dichloro-3-fluorophenyl)ethoxy)-N-(4-(((3R, 5S)-3, 5-dimethyl-1-piperazinyl)carbonyl)phenyl)-, hydrochloride (1:2) | UNII-C2FR6VT1BQ | Ensartinib di

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Ensartinib (X-396) is a potent new-generation ALK inhibitor with high activity against a broad range of known crizotinib-resistant ALK mutations and CNS metastases. It potently inhibits both wild-type ALK and ALK variants (F1174, C1156Y, L1196M, S1206R, T

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.

Product Properties

• ALogP: 5.051
• HBD Count: 3
• Rotatable Bond: 6

Names and Identifiers

• Canonical Smiles: CC1CN(CC(N1)C)C(=O)C2=CC=C(C=C2)NC(=O)C3=NN=C(C(=C3)OC(C)C4=C(C=CC(=C4Cl)F)Cl)N.Cl.Cl
• IUPAC Name: 6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;dihydrochloride
• InChIKey: IERUINQRGJAECT-ISUJJMBGSA-N
• INCHI: 1S/C26H27Cl2FN6O3.2ClH/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28;;/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36);2*1H/t13-,14+,15-;;/m1../s1
• Isomeric SMILES: C[C@@H]1CN(C[C@@H](N1)C)C(=O)C2=CC=C(C=C2)NC(=O)C3=NN=C(C(=C3)O[C@H](C)C4=C(C=CC(=C4Cl)F)Cl)N.Cl.Cl
• PubChem CID: 138320013
• Molecular Weight: 634.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Chlorobenzenes Alkyl aryl ethers Pyridazines and derivatives Piperazines N-acyl amines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Dialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Benzoic acid or derivatives - Benzamide - Benzoyl - Halobenzene - Fluorobenzene - Chlorobenzene - Alkyl aryl ether - Imidolactam - Pyridazine - Piperazine - N-acyl-amine - 1,4-diazinane - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Ether - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

• Sensitivity: Moisture sensitive
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 157.639195409547
• Water(mg / mL) Max Solubility: 27
• Water(mM) Max Solubility: 42.5625827605776
• Molecular Weight: 634.400 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 634.101 Da
• Monoisotopic Mass: 632.104 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 3

XLogP3