NF157 - Moligand™ , Antagonist of P2Y 11 receptor, CAS No.N612278, Antagonist of P2Y 11 receptor

CAS: N612278 Cat. No.: N612278 PubChem CID: 11636757

GRADE & PURITY Moligand™

Synonyms

NF-157

Storage

Room temperature

Specifications

Sinónimos

NF-157

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of P2Y 11 receptor

Nombres e identificadores

• Sonrisas canónicas: O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1F)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1F)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
• IUPAC Name: 8-[[4-fluoro-3-[[3-[[3-[[2-fluoro-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
• InChIKey: UDVIAMRWOLIUAE-UHFFFAOYSA-N
• INCHI: 1S/C49H34F2N6O23S6/c50-33-9-7-25(47(60)54-35-11-13-39(83(69,70)71)31-19-29(81(63,64)65)21-41(43(31)35)85(75,76)77)17-37(33)56-45(58)23-3-1-5-27(15-23)52-49(62)53-28-6-2-4-24(16-28)46(59)57-38-18-26(8-10-34(38)51)48(61)55-36-12-14-40(84(72,73)74)32-20-30(82(66,67)68)22-42(44(32)36)86(78,79)80/h1-22H,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)
• Isómeros SMILES: C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=O)NC3=C(C=CC(=C3)C(=O)NC4=C5C(=CC(=CC5=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)F)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)F
• PubChem CID: 11636757

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 1-naphthalene sulfonates 1-naphthalene sulfonic acids and derivatives 2-naphthalene sulfonates 2-naphthalene sulfonic acids and derivatives 4-halobenzoic acids and derivatives N-phenylureas 1-sulfo,2-unsubstituted aromatic compounds Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Organosulfonic acids Sulfonyls Secondary carboxylic acid amides Ureas Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzanilide - Naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonic acid or derivatives - Naphthalene sulfonic acid or derivatives - 2-naphthalene sulfonate - 1-naphthalene sulfonate - Naphthalene - N-phenylurea - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzoic acid or derivatives - Arylsulfonic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Urea - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

P2RY11 Tchem P2Y purinoceptor 11 (1 Activities)

Discover Target: P2RY11

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

Propiedades químicas y físicas

• Peso molecular: 1305.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 25
• Rotatable Bond Count: 16
• Exact Mass: 1304 Da
• Monoisotopic Mass: 1304 Da
• Topological Polar Surface Area: 534.000 Ų
• Heavy Atom Count: 86
• Formal Charge: 0
• Complexity: 3030.000
• 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