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Ensartinib hydrochloride

CAT: 0013-GTR19172796-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19172796-01Size:1 mg
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Description
Ensartinib hydrochloride (X-396 dihydrochloride) is a next-generation, potent ALK inhibitor effective against wild-type ALK and multiple crizotinib-resistant mutants, including G1202R and L1196M, with IC50 values below 4 nM. It demonstrates significant activity against central nervous system metastases and is utilized in preclinical oncology research for both in vitro and in vivo studies of ALK-driven cancers.
CAS Number
2137030-98-7
Product Name Alternative
Cluster of differentiation 246, CD246, cMet, c-Met, cMet/HGFR, c-Met/HGFR, ALK tyrosine kinase receptor, ALK variants, ALK, Anaplastic lymphoma kinase (ALK), Anaplastic lymphoma kinase, GOPC-ROS1, Ensartinib, Ensartinib dihydrochloride, Ensartinib Dihydrochloride, Ensartinib Hydrochloride, Ensartinib hydrochloride, HGFR, inhibit, Inhibitor, X 396, X 396 Dihydrochloride, X-396 Dihydrochloride, X396, X-396, X396 Dihydrochloride, X-396 dihydrochloride, TPM3-TRKA, Trk receptor, TRKC, Trkreceptor
Field of Research
Cardiovascular Research, Signal Transduction
Purity
98.73% (May vary between batches)
Solubility
10% DMSO+40% PEG300+5% Tween-80+45% Saline:2 mg/mL (3.15 mM) ; DMSO:33 mg/mL (52.02 mM)
Smiles
Cl.Cl.C[C@@H] (Oc1cc (nnc1N) C (=O) Nc1ccc (cc1) C (=O) N1C[C@H] (C) N[C@H] (C) C1) c1c (Cl) ccc (F) c1Cl
Molecular Formula
C26H29Cl4FN6O3
Molecular Weight
634.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ensartinib Hydrochloride

Ensartinib Hydrochloride is the hydrochloride salt form of ensartinib, an orally available small molecule inhibitor of the receptor tyrosine kinase anaplastic lymphoma kinase (ALK), with potential antineoplastic activity. Upon oral administration, ensartinib binds to and inhibits ALK kinase, ALK fusion proteins and ALK point mutation variants. Inhibition of ALK leads to the disruption of ALK-mediated signaling and eventually inhibits tumor cell growth in ALK-expressing tumor cells. In addition, ensartinib inhibits various other kinases, including the receptor tyrosine kinase c-Met (hepatocyte growth factor receptor; HGFR; MET) and the receptor tyrosine kinase C-ros oncogene 1 (ROS1). ALK belongs to the insulin receptor superfamily and plays an important role in nervous system development. ALK is not expressed in healthy adult human tissue but ALK dysregulation and gene rearrangements are associated with a series of tumors; ALK mutations are associated with acquired resistance to small molecule tyrosine kinase inhibitors.

CAS Number2137030-98-7
PubChem CID138320013
IUPAC Name6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide;dihydrochloride
Molecular FormulaC26H29Cl4FN6O3
Molecular Weight634.4
Topological Polar Surface Area122
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count40
Formal Charge0
Complexity812
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
InChI
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
InChIKey
IERUINQRGJAECT-ISUJJMBGSA-N
Chemical Structure
2D Structure
2D structure of Ensartinib Hydrochloride
CAS: 2137030-98-7
CID: 138320013
Formula: C26H29Cl4FN6O3
MW: 634.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight634.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass634.100978
Monoisotopic Mass632.103928
Topological Polar Surface Area122 Ų
Heavy Atom Count40
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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