BN 50739 - Moligand™ , Antagonist of PAF receptor, CAS No.B608171, Antagonist of PAF receptor

CAS: B608171 Cat. No.: B608171 PubChem CID: 115002

GRADE & PURITY Moligand™

Synonyms

GTPL1851 | 4H-Pyrido(4',3':4,5)thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepine, 6-(2-chlorophenyl)-9-(2-((3,4-dimethoxyphenyl)thio)-1-thioxoethyl)-7,8,9,10-tetrahydro-1-methyl- | BN 50739 | 9-(2-chlorophenyl)-14-{2-[(3,4-dimethoxyphenyl)sulfanyl]ethanet

Storage

Room temperature

Specifications

Sinónimos

GTPL1851 | 4H-Pyrido(4', 3':4, 5)thieno(3, 2-f)(1, 2, 4)triazolo(4, 3-a)(1, 4)diazepine, 6-(2-chlorophenyl)-9-(2-((3, 4-dimethoxyphenyl)thio)-1-thioxoethyl)-7, 8, 9, 10-tetrahydro-1-methyl- | BN 50739 | 9-(2-chlorophenyl)-14-{2-[(3, 4-dimethoxyphenyl)sulfanyl]ethanet

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: COc1ccc(cc1OC)SCC(=S)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
• IUPAC Name: 9-(2-chlorophenyl)-14-{2-[(3,4-dimethoxyphenyl)sulfanyl]ethanethioyl}-3-methyl-17-thia-2,4,5,8,14-pentaazatetracyclo[8.7.0.0^{2,6}.0^{11,16}]heptadeca-1(10),3,5,8,11(16)-pentaene
• InChIKey: MRVWRDZEYURFSW-UHFFFAOYSA-N
• INCHI: 1S/C28H26ClN5O2S3/c1-16-31-32-24-13-30-27(18-6-4-5-7-20(18)29)26-19-10-11-33(14-23(19)39-28(26)34(16)24)25(37)15-38-17-8-9-21(35-2)22(12-17)36-3/h4-9,12H,10-11,13-15H2,1-3H3
• Isómeros SMILES: CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)CSC5=CC(=C(C=C5)OC)OC)C(=NC2)C6=CC=CC=C6Cl
• PubChem CID: 115002

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: Dimethoxybenzenes Thiophenol ethers Anisoles Phenoxy compounds 1,4-diazepines Alkyl aryl ethers Alkylarylthioethers Chlorobenzenes Aryl chlorides Triazoles Thiophenes Thioamides Heteroaromatic compounds Ketimines Thiocarboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Thiocarbonyl compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thieno-para-diazepine - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Aryl thioether - Phenol ether - Thiophenol ether - Methoxybenzene - Para-diazepine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Azole - 1,2,4-triazole - Thioamide - Heteroaromatic compound - Thiophene - Ketimine - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Thiocarboxylic acid amide - Thioether - Azacycle - Hydrocarbon derivative - Imine - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Thiocarbonyl group - 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)

Propiedades químicas y físicas

• Peso molecular: 596.200 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 595.094 Da
• Monoisotopic Mass: 595.094 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 916.000
• 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