GSK-A1 - Moligand™,≥98% , CAS No.1416334-69-4

CAS: 1416334-69-4 Cat. No.: G651371 Molecular Weight: 574.63 PubChem CID: 71116366

GRADE & PURITY Moligand™, ≥98%

Synonyms

5-(2-Amino-1-(4-morpholinophenyl)-1H-benzimidazol-6-yl)-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide | 5-(2-Amino-1-(4-morpholinophenyl)-1H-benzo[d]imidazol-6-yl)-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide | 5-[2-Amino-1-[4-(4-morpholinyl)ph

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-(2-Amino-1-(4-morpholinophenyl)-1H-benzimidazol-6-yl)-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide | 5-(2-Amino-1-(4-morpholinophenyl)-1H-benzo[d]imidazol-6-yl)-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide | 5-[2-Amino-1-[4-(4-morpholinyl)ph

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: COC1=C(C=C(C=N1)C2=CC3=C(C=C2)N=C(N3C4=CC=C(C=C4)N5CCOCC5)N)S(=O)(=O)NC6=CC=CC=C6F
• IUPAC Name: 5-[2-amino-3-(4-morpholin-4-ylphenyl)benzimidazol-5-yl]-N-(2-fluorophenyl)-2-methoxypyridine-3-sulfonamide
• InChIKey: AJOGHKUZDLYXKS-UHFFFAOYSA-N
• INCHI: 1S/C29H27FN6O4S/c1-39-28-27(41(37,38)34-24-5-3-2-4-23(24)30)17-20(18-32-28)19-6-11-25-26(16-19)36(29(31)33-25)22-9-7-21(8-10-22)35-12-14-40-15-13-35/h2-11,16-18,34H,12-15H2,1H3,(H2,31,33)
• Isomeric SMILES: COC1=C(C=C(C=N1)C2=CC3=C(C=C2)N=C(N3C4=CC=C(C=C4)N5CCOCC5)N)S(=O)(=O)NC6=CC=CC=C6F
• PubChem CID: 71116366
• Molecular Weight: 574.63

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylmorpholines Phenylimidazoles Sulfanilides Pyridinesulfonamides Aniline and substituted anilines Dialkylarylamines Alkyl aryl ethers Fluorobenzenes Aminoimidazoles Organosulfonamides N-substituted imidazoles Aryl fluorides Aminosulfonyl compounds Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Primary amines Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - Phenylmorpholine - 1-phenylimidazole - Pyridine-3-sulfonamide - Sulfanilide - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Alkyl aryl ether - Fluorobenzene - Halobenzene - N-substituted imidazole - Morpholine - Aminoimidazole - Oxazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Pyridine - Benzenoid - Organosulfonic acid amide - Aminosulfonyl compound - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azole - Sulfonyl - Imidazole - Tertiary amine - Azacycle - Oxacycle - Dialkyl ether - Ether - Organosulfur compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 574.600 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 574.18 Da
• Monoisotopic Mass: 574.18 Da
• Topological Polar Surface Area: 133.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 959.000
• 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