MRS2159 - Moligand™ , Antagonist of P2X1, CAS No.M612043, Antagonist of P2X1

CAS: M612043 Cat. No.: M612043 PubChem CID: 5052387

GRADE & PURITY Moligand™

Synonyms

4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid | Q27454060 | 4-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]benzoic Acid | FOBISIN101 | 4-(4-Formyl-5-hydroxy-6-methyl-3-phosphono

Storage

Room temperature

Specifications

Synonyms

4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid | Q27454060 | 4-[(E)-{4-Formyl-5-Hydroxy-6-Methyl-3-[(Phosphonooxy)methyl]pyridin-2-Yl}diazenyl]benzoic Acid | FOBISIN101 | 4-(4-Formyl-5-hydroxy-6-methyl-3-phosphono

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2X1

Names and Identifiers

• Canonical Smiles: O=Cc1c(COP(=O)(O)O)c(N=Nc2ccc(cc2)C(=O)O)nc(c1O)C
• IUPAC Name: 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzoic acid
• InChIKey: NPBWMMRUXMTIRC-UHFFFAOYSA-N
• INCHI: 1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)
• Isomeric SMILES: CC1=C(C(=C(C(=N1)N=NC2=CC=C(C=C2)C(=O)O)COP(=O)(O)O)C=O)O
• PubChem CID: 5052387

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridine carboxaldehydes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridine carboxaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridoxals and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Monoalkyl phosphates Methylpyridines Hydroxypyridines Aryl-aldehydes Vinylogous acids Heteroaromatic compounds Azo compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridoxal - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Methylpyridine - Hydroxypyridine - Monoalkyl phosphate - Aryl-aldehyde - Monocyclic benzene moiety - Organic phosphoric acid derivative - Phosphoric acid ester - Benzenoid - Alkyl phosphate - Heteroaromatic compound - Vinylogous acid - Azo compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Aldehyde - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridoxals and derivatives. These are compounds containing a pyridoxal moiety, which consists of a pyridine ring substituted at positions 2,3,4, and 5 by a methyl group, a hydroxyl group, a carbaldehyde group, and a hydroxymethyl group, respectively.
• 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

Associated Targets(Human)

P2RX1 Tchem P2X purinoceptor 1 (0 Activities)

Discover Target: P2RX1

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

Chemical and Physical Properties

• Molecular Weight: 395.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 7
• Exact Mass: 395.052 Da
• Monoisotopic Mass: 395.052 Da
• Topological Polar Surface Area: 179.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 604.000
• 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