israpafant - Moligand™ , Antagonist of PAF receptor, CAS No.117279-73-9, Antagonist of PAF receptor

CAS: 117279-73-9 Cat. No.: I611196 PubChem CID: 119175

GRADE & PURITY Moligand™

Synonyms

NCGC00183008-01 | DTXSID5020312 | AKOS040748599 | 4-(2-chlorophenyl)-6,9-dimethyl-2-{2-[4-(2-methylpropyl)phenyl]ethyl}-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine | ISRAPAFANT [WHO-DD] | (+-)-4-(o-Chlorophenyl)-2-(p-isobutylphenethyl)-6,9-dimeth

Storage

Room temperature

Specifications

Sinónimos

NCGC00183008-01 | DTXSID5020312 | AKOS040748599 | 4-(2-chlorophenyl)-6, 9-dimethyl-2-{2-[4-(2-methylpropyl)phenyl]ethyl}-6H-thieno[3, 2-f][1, 2, 4]triazolo[4, 3-a][1, 4]diazepine | ISRAPAFANT [WHO-DD] | (+-)-4-(o-Chlorophenyl)-2-(p-isobutylphenethyl)-6, 9-dimeth

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of PAF receptor

Nombres e identificadores

• Sonrisas canónicas: CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C
• IUPAC Name: 7-(2-chlorophenyl)-9,13-dimethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
• InChIKey: RMSWMRJVUJSDGN-UHFFFAOYSA-N
• INCHI: 1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3
• Isómeros SMILES: CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C
• CAS alternativo: 117279-73-9
• PubChem CID: 119175
• Términos de entrada MeSH: 4-(2-chlorophenyl)-2-(2-(4-isobutylphenyl)ethyl)-6,9-dimethyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine;Y 24180;Y-24180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienodiazepines
• Alternative Parents: Phenylpropanes 2,3,5-trisubstituted thiophenes Chlorobenzenes 1,4-diazepines Aryl chlorides Triazoles Heteroaromatic compounds Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thieno-para-diazepine - Phenylpropane - 2,3,5-trisubstituted thiophene - Para-diazepine - Chlorobenzene - Halobenzene - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Azole - 1,2,4-triazole - Thiophene - Ketimine - Organic 1,3-dipolar compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organochloride - Organohalogen compound - Imine - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.
• 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

Objetivos asociados (humanos)

PTAFR Tchem Platelet-activating factor receptor (1 Activities)

Discover Target: PTAFR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 489.100 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 488.18 Da
• Monoisotopic Mass: 488.18 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 709.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1