Introduction：Basic information about CAS 1440898-61-2|Deltarasin, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Deltarasin |
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| CAS Number | 1440898-61-2 | Molecular Weight | 603.755 |
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| Density | 1.2±0.1 g/cm3 | Boiling Point | 824.3±75.0 °C at 760 mmHg |
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| Molecular Formula | C40H37N5O | Melting Point | / |
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| MSDS | / | Flash Point | 452.3±37.1 °C |
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Names
| Name | 1H-Benzimidazole, 2-[4-[(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(4-piperidinyl)ethoxy]phenyl]-1-(phenylmethyl)- |
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| Synonym | More Synonyms |
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Deltarasin BiologicalActivity
| Description | Deltarasin is an inhibitor of KRAS-PDEδ interaction with Kd of 38 nM for binding to purified PDEδ. |
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| Related Catalog | Signaling Pathways >>Metabolic Enzyme/Protease >>Phosphodiesterase (PDE)Research Areas >>Cancer |
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| Target | Kd: 38 nM (PDEδ) |
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| In Vitro | In liver cells, deltarasin inhibits the interaction of RAS with PDEδ with Kd of 41 nM. Inhibition of PDEδ-KRAS interaction by deltarasin suppresses proliferation of human pancreatic ductal adenocarcinoma cells that are dependent on oncogenic KRAS[1]. |
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| In Vivo | Deltarasin (10 mg/kg, i.p.) impairs dose-dependent tumor growth in nude mice bearing subcutaneous human Panc-Tu-I tumour cell xenografts[1]. |
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| Kinase Assay | Kd values are measured by fluorescence polarization measurements. For direct titrations, increasing amounts of PDEδ are added to a solution containing 50-100 nM labelled small molecule in 200 µL PBS buffer. For displacement titrations, increasing amounts of the small molecules in DMSO are directly added to fluorescein-labelled atorvastatin (24 nM) and His6-tagged PDEδ (40 nM) in 200 µL PBS-buffer (containing 0.05% CHAPS, 1% DMSO), keeping the concentration of fluorescein-labelled atorvastatin, PDEδ and DMSO constant. For Kd measurements using isothermal titration calorimetry, PDEδ protein (280 µM) is titrated to small molecule (30 µM) in Tris/HCl buffer (temperature 25°C). In the Tm shift assays, protein melting points are detected by circular dichroism spectroscopy in the presence of small molecules. |
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| References | [1]. Zimmermann G, et al. Small molecule inhibition of the KRAS-PDEδ interaction impairs oncogenic KRAS signalling. Nature. 2013 May 30;497(7451):638-42. [2]. Agalioti T, et al. Mutant KRAS promotes malignant pleural effusion formation. Nat Commun. 2017 May 16;8:15205. doi: 10.1038/ncomms15205. |
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Chemical & Physical Properties
| Density | 1.2±0.1 g/cm3 |
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| Boiling Point | 824.3±75.0 °C at 760 mmHg |
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| Molecular Formula | C40H37N5O |
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| Molecular Weight | 603.755 |
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| Flash Point | 452.3±37.1 °C |
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| Exact Mass | 603.299805 |
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| PSA | 56.90000 |
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| LogP | 9.79 |
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| Vapour Pressure | 0.0±3.0 mmHg at 25°C |
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| Index of Refraction | 1.680 |
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| InChIKey | LTZKEDSUXKTTTC-KXQOOQHDSA-N |
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| SMILES | c1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1 |
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| Storage condition | -20℃ |
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Synonyms
| 1H-Benzimidazole, 2-phenyl-1-[(1S)-2-[4-[1-(phenylmethyl)-1H-benzimidazol-2-yl]phenoxy]-1-(4-piperidinyl)ethyl]- |
| 1-Benzyl-2-{4-[(2S)-2-(2-phenyl-1H-benzimidazol-1-yl)-2-(4-piperidinyl)ethoxy]phenyl}-1H-benzimidazole |
| Deltarasin |
