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X396

CAT: 0013-GTR19259481-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19259481-03Size:1 g
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Description
Ensartinib, also known as X-396, is an orally available small molecule inhibitor of the receptor tyrosine kinase anaplastic lymphoma kinase (ALK) with potential antineoplastic activity. Upon oral administration, X-396 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. ALK belongs to the insulin receptor superfamily and plays an important role in nervous system development.
CAS Number
1370651-20-9
Purity
>98%
Smiles
C1 (C (NC2=CC=C (C (N3C[C@H] (C) N[C@H] (C) C3) =O) C=C2) =O) =NN=C (N) C (O[C@@H] (C2=C (Cl) C=CC (F) =C2Cl) C) =C1
Molecular Formula
C26H27CL2FN6O3
Molecular Weight
561.435386896133
Notes
For research use only.

Chemical Information

Ensartinib

Non-small cell lung cancer (NSCLC) is one of the most frequent subtypes of lung cancers and encompasses a variety of different lung cancers, with notable ones being adenocarcinoma, squamous cell carcinoma, and large cell carcinoma. Ensartinib is a first-line treatment for anaplastic lymphoma kinase (ALK)-mutated non-small cell lung cancer (NSCLC). Chemically, ensartinib is an aminopyridazine-based, small molecule tyrosine kinase inhibitor (TKI) which inhibits the anaplastic lymphoma kinase (ALK) protein. The drug is 10-fold more potent in the inhibition of the growth of ALK-positive lung cancer cell lines when compared to [crizotinib]. Ensartinib was approved by the FDA for adult patients with anaplastic lymphoma kinase (ALK)-positive locally advanced or metastatic non-small cell lung cancer (NSCLC) who have not previously received an ALK-inhibitor on December 18, 2024. Although there was no statistically significant difference in overall survival when compared to [crizotinib], ensartinib demonstrated a statistically significant progression-free survival improvement when compared to [crizotinib].

CAS Number1370651-20-9
PubChem CID56960363
IUPAC Name6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide
Molecular FormulaC26H27Cl2FN6O3
Molecular Weight561.4
XLogP3.6
Topological Polar Surface Area122
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count38
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
InChI
InChI=1S/C26H27Cl2FN6O3/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)/t13-,14+,15-/m1/s1
InChIKey
GLYMPHUVMRFTFV-QLFBSQMISA-N
Chemical Structure
2D Structure
2D structure of Ensartinib
CAS: 1370651-20-9
CID: 56960363
Formula: C26H27Cl2FN6O3
MW: 561.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight561.4
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass560.1505723
Monoisotopic Mass560.1505723
Topological Polar Surface Area122 Ų
Heavy Atom Count38
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 Count1
Compound Is CanonicalizedYes

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