Alectinib hydrochloride
Alectinib hydrochloride structure
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Common Name | Alectinib hydrochloride | ||
|---|---|---|---|---|
| CAS Number | 1256589-74-8 | Molecular Weight | 519.078 | |
| Density | N/A | Boiling Point | N/A | |
| Molecular Formula | C30H35ClN4O2 | Melting Point | N/A | |
| MSDS | N/A | Flash Point | N/A | |
Use of Alectinib hydrochlorideAlectinib Hydrochloride (CH5424802 Hydrochloride) is a potent, selective, and orally available ALK inhibitor with IC50 of 1.9 nM, the dissociation constant (KD) value for ALK in an ATP-competitive manner is 2.4 nM using a competition-bind assay. |
Summary: Alectinib hydrochloride (Chinese name: 艾乐替尼盐酸盐, CAS number: 1256589-74-8) is an efficient ALK kinase inhibitor with a molecular formula of C30H35ClN4O2 and a molecular weight of 519.078. It is powder at room temperature. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | Alectinib hydrochloride |
|---|---|
| Synonym | More Synonyms |
This table contains bioactivity, target information and biological‑assay experimental data of this compound.
| Description | Alectinib Hydrochloride (CH5424802 Hydrochloride) is a potent, selective, and orally available ALK inhibitor with IC50 of 1.9 nM, the dissociation constant (KD) value for ALK in an ATP-competitive manner is 2.4 nM using a competition-bind assay. |
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| Related Catalog | |
| Target |
IC50: 1.9 nM (ALK), 1 nM (ALKF1174L), 3.5 nM (ALKR1275Q)[1] Kd: 2.4 nM (ALK)[1] |
| In Vitro | Alectinib (CH5424802) prevents autophosphorylation of ALK in NCI-H2228 NSCLC cells expressing EML4-ALK, and Alectinib also results in substantial suppression of phosphorylation of STAT3 and AKT, but not of ERK1/2[1]. Alectinib (CH5424802) shows high kinase selectivity and strong anti-proliferative activity against KARPAS-299 with an IC50 value of 3 nM[2]. |
| In Vivo | In the NCI-H2228 model, once-daily oral administration of Alectinib (CH5424802) results in dose-dependent tumor growth inhibition (ED50=0.46 mg/kg) and tumor regression. Treatment of 20 mg/kg Alectinib shows rapid tumor regression (168% tumor growth inhibition; p<0.001), the tumor volume in any mouse is <30 mm3 after 11 days of treatment (at day 28), a potent antitumor effect is maintained, and tumor re-growth dpes not occur throughout the 4-week drug-free period[1]. Oral administration of Alectinib (CH5424802) at 20 mg/kg displays significant tumor regression without body weight loss in an established ALK fusion gene-positive NSCLC xenograft model in mice[2]. Alectinib at 60 mg/kg causes tumor regression against EML4-ALK-positive NCI-H2228 xenograft model and decreases the levels of phosphorylated ALK in this model. In addition, in mice at dose levels up to 60 mg/kg of Alectinib, there is no body weight loss, no significant change in peripheral blood cell count, no elevations of aspartate aminotransferase or alanine aminotransferase, and no substantial change in electrolytes. Oral administration of Alectinib at 60 mg/kg for 4 days results in significant tumor regression seen in the luminescence signal[3]. |
| Kinase Assay | The inhibitory ability against each kinase except for MEK1 and Raf-1 is evaluated by examining their ability to phosphorylate various substrate peptides in the presence of Alectinib using time-resolved fluorescence resonance energy transfer (TR-FRET) assay or fluorescence polarization (FP) assay. The inhibitory activity against MEK1 is evaluated by quantitative analysis of the phosphorylation of a substrate peptide by a recombinant ERK2 protein in the presence of Alectinib. The inhibitory activity against Raf-1 is evaluated by examining the ability of the kinases to phosphorylate MEK1 in the presence of Alectinib[1]. |
| Cell Assay | Cells are cultured in 96-well plates overnight and incubated with various concentrations of Alectinib for the indicated time. For spheroid cell growth inhibition assay, cells are seeded on spheroid plates, incubated overnight, and then treated with Alectinib for the indicated times. The viable cells are measured by the CellTiter-Glo Luminescent Cell Viability Assay. Caspase-3/7 assay is evaluated using the Caspase-Glo 3/7 Assay Kit[1]. |
| Animal Admin | Mice[1] Cell lines are grown as s.c. tumors in SCID or nude mice. Therapeutic experiments are started (day 0) when the tumor reaches ~250 or ~350 mm3. Mice are randomized to treatment groups to receive vehicle or Alectinib (oral, qd) for the indicated duration. Final concentration of vehicle is 0.02 N HCl, 10% DMSO, 10% Cremophor EL, 15% PEG400, and 15% HPCD (2-hydroxypropyl-β-cyclodextrin). The length (L) and width (W) of the tumor mass are measured, and the tumor volume (TV) is calculated as: TV=(L×W2)/2. Tumor growth inhibition is calculated using the following formula: tumor growth inhibition=[1−(T−T0)/(C−C0)]×100. The ED50 is calculated from the values of tumor growth inhibition on the final experimental day. Rats[3] Plasma and brain (cerebrum and cerebellum) samples are prepared at various time points between 4 and 168 h after a single oral administration of 14C-labeled Alectinib at 1 mg/kg to a rat. The radioactivity concentrations in plasma are determined by a liquid scintillation counter, and the radioactivity concentrations in brain are quantified using quantitative whole-body autography. |
| References |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Molecular Formula | C30H35ClN4O2 |
|---|---|
| Molecular Weight | 519.078 |
| Exact Mass | 518.244873 |
| PSA | 72.36000 |
| LogP | 5.57818 |
| InChIKey | GYABBVHSRIHYJR-UHFFFAOYSA-N |
| SMILES | CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl |
| Storage condition | -20℃ |
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Hazard Codes | N |
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This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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Alectinib hydro... CAS#:1256589-74-8 |
| Literature: US2013/143877 A1, ; Paragraph 0683; 0684; 0685 ; |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 1 | |
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| DownStream 0 | |
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 9-Ethyl-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride (1:1) |
| 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile,hydrochloride |
| 9-Ethyl-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride(1:1) |
| UNII-P9YY73LO6J |
| 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile hydrochloride |
| AF-802 hydrochloride |
| 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-yl-piperidin-1-yl)-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile monohydrochloride salt |
| 5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, hydrochloride (1:1) |
| UNII:P9YY73LO6J |
| CH5424802 |
| CH5424802 (Hydrochloride) |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the InChIKey of Alectinib hydrochloride? |
| A: InChIKey of Alectinib hydrochloride is GYABBVHSRIHYJR-UHFFFAOYSA-N. |
| Q: What is the SMILES notation of Alectinib hydrochloride? |
| A: SMILES notation of Alectinib hydrochloride is CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C.Cl. |
| Q: What is the polar surface area (PSA) of Alectinib hydrochloride? |
| A: Polar surface area (PSA) of Alectinib hydrochloride is 72.36000. |
| Q: What are the storage conditions for Alectinib hydrochloride? |
| A: Storage conditions for Alectinib hydrochloride: -20℃. |
| Q: What is the English name of Alectinib hydrochloride? |
| A: The English name of Alectinib hydrochloride is Alectinib hydrochloride. |
| Q: What are the upstream materials of Alectinib hydrochloride? |
| A: Related upstream materials(CAS) of Alectinib hydrochloride: 1256580-46-7. |
| Q: What is the molecular formula of Alectinib hydrochloride? |
| A: Molecular formula of Alectinib hydrochloride is C30H35ClN4O2. |
| Q: What is the molecular weight of Alectinib hydrochloride? |
| A: Molecular weight of Alectinib hydrochloride is 519.078. |
| Q: What are the uses of Alectinib hydrochloride? |
| A: Main uses of Alectinib hydrochloride: Alectinib Hydrochloride (CH5424802 Hydrochloride) is a potent, selective, and orally available ALK inhibitor with IC50 of 1.9 nM, the dissociation constant (KD) value for ALK in an ATP-competitive manner is 2.4 nM using a competition-bind assay. |
| Q: What is the LogP of Alectinib hydrochloride? |
| A: LogP of Alectinib hydrochloride is 5.57818. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |