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.
| ALogP | 5.051 |
|---|---|
| Recuento HBD | 3 |
| Enlace rotable | 6 |
| Sonrisas canónicas | 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 |
| Isómeros 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 |
| Peso molecular | 634.36 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | 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 |
| Descripción | 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 |
| Sensibilidad | Moisture sensitive |
|---|---|
| DMSO (mg/ml) Solubilidad máxima | 100 |
| DMSO (mM) Solubilidad máxima | 157.639195409547 |
| Agua (mg/ml) Solubilidad máxima | 27 |
| Agua (mM) Solubilidad máxima | 42.5625827605776 |
| Peso molecular | 634.400 g/mol |
| XLogP3 | |
| 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 |
