NF279 - Moligand™ , Antagonist of P2X1, CAS No.N612279, Antagonist of P2X1

CAS: N612279 Cat. No.: N612279 PubChem CID: 4468

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of P2X1

Nombres e identificadores

Sonrisas canónicas

O=C(Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

IUPAC Name

8-[[4-[[4-[[4-[[4-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

InChIKey

VNPQLQQGQYADEZ-UHFFFAOYSA-N

INCHI

1S/C49H36N6O23S6/c56-45(50-29-9-1-27(2-10-29)47(58)54-37-17-19-39(81(67,68)69)35-21-33(79(61,62)63)23-41(43(35)37)83(73,74)75)25-5-13-31(14-6-25)52-49(60)53-32-15-7-26(8-16-32)46(57)51-30-11-3-28(4-12-30)48(59)55-38-18-20-40(82(70,71)72)36-22-34(80(64,65)66)24-42(44(36)38)84(76,77)78/h1-24H,(H,50,56)(H,51,57)(H,54,58)(H,55,59)(H2,52,53,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)

Isómeros SMILES

C1=CC(=CC=C1C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

PubChem CID

4468

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 N-phenylureas 1-sulfo,2-unsubstituted aromatic compounds Benzamides Benzoyl derivatives Sulfonyls Organosulfonic acids Ureas Secondary carboxylic acid amides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen 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 - 1-naphthalene sulfonate - 2-naphthalene sulfonate - N-phenylurea - Naphthalene - Benzamide - Benzoic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Benzoyl - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Urea - Carbonic acid derivative - Secondary carboxylic acid amide - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen 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)

P2RX1 Tchem P2X purinoceptor 1 (0 Activities)

Discover Target: P2RX1

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

Propiedades químicas y físicas

• Peso molecular: 1269.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 12
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 16
• Exact Mass: 1268.02 Da
• Monoisotopic Mass: 1268.02 Da
• Topological Polar Surface Area: 534.000 Ų
• Heavy Atom Count: 84
• Formal Charge: 0
• Complexity: 2920.000
• 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