Deltarasin - ≥96% , CAS No.1440898-61-2

CAS: 1440898-61-2 Cat. No.: D125721 分子式: C₄₀H₃₇N₅O 分子量: 603.75

GRADE & PURITY ≥96%

Synonyms

2-[4-[(2S)-2-(2-Phenyl-1H-benzimidazol-1-yl)-2-(4-piperidinyl)ethoxy]phenyl]-1-(phenylmethyl)-1H-benzimidazole

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Product introduction

Deltarasin is an inhibitor of KRAS-PDEδ interaction with Kd of 38 nM for binding to purified PDEδ.

Specifications

同義語

2-[4-[(2S)-2-(2-Phenyl-1H-benzimidazol-1-yl)-2-(4-piperidinyl)ethoxy]phenyl]-1-(phenylmethyl)-1H-benzimidazole

仕様と純度

≥96%

生化学的・生理学的メカニズム

Description:
IC50 Value: 41±12 nM (binding to PDEδ in cell) [1]
Deltarasin is a novel and small molecule inhibitor which can inhibit the KRAS-PDEδ interaction and impairs oncogenic KRAS signalling.
Interfering with b

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥96%

名前と識別子

• パブケム・シド: 504772316
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504772316
• カノニカル・スマイル: C1CNCCC1C(COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8
• IUPAC Name: 1-benzyl-2-[4-[(2S)-2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
• InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-N
• INCHI: 1S/C40H37N5O/c1-3-11-29(12-4-1)27-44-36-17-9-7-15-34(36)42-39(44)32-19-21-33(22-20-32)46-28-38(30-23-25-41-26-24-30)45-37-18-10-8-16-35(37)43-40(45)31-13-5-2-6-14-31/h1-22,30,38,41H,23-28H2/t38-/m1/s1
• 異性体SMILES: C1CNCCC1[C@@H](COC2=CC=C(C=C2)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5)N6C7=CC=CC=C7N=C6C8=CC=CC=C8
• 代替CAS番号: 1440898-82-7
• 分子量: 603.75
• Reaxy-Rn: 26566983
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26566983&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles Phenoxy compounds Phenol ethers Alkyl aryl ethers Piperidines N-substituted imidazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Piperidine - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Ether - Secondary aliphatic amine - Secondary amine - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO
• 分子量: 603.800 g/mol
• XLogP3: 7.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 603.3 Da
• Monoisotopic Mass: 603.3 Da
• Topological Polar Surface Area: 56.900 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 923.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1