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

CAS: 313480-47-6 Cat. No.: I769966 Molecular Weight: 358.46

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC=C(C=C1)C(CC(=O)NC2=NC3=CC=CC=C3S2)C4=CC=CC=C4
• Molecular Weight: 358.46

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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