IGS-1.76 - Moligand™,≥98% , CAS No.313480-47-6

CAS: 313480-47-6 Cat. No.: I769966 分子式: C₂₂H₁₈N₂OS 分子量: 358.46

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

IGS-1.76 efficiently inhibits the human NCS-1/Ric8a complex. IGS-1.76 shows a significantly increased affinity for hNCS-1 and is able to modulate the hNCS-1/Ric8a interaction efficiently

Specifications

仕様と純度

Moligand™,≥98%

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。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• カノニカル・スマイル: C1=CC=C(C=C1)C(CC(=O)NC2=NC3=CC=CC=C3S2)C4=CC=CC=C4
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-3,3-diphenylpropanamide
• InChIKey: GYQWKTIZRYVFEM-UHFFFAOYSA-N
• INCHI: 1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
• 異性体SMILES: C1=CC=C(C=C1)C(CC(=O)NC2=NC3=CC=CC=C3S2)C4=CC=CC=C4
• 分子量: 358.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzothiazoles N-arylamides Fatty amides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - 1,3-benzothiazole - N-arylamide - Fatty amide - Fatty acyl - Azole - Thiazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

化学的性質と物理的性質

• 分子量: 358.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 358.114 Da
• Monoisotopic Mass: 358.114 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 441.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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