BAY-73-1449 - Moligand™, ≥97% , Antagonist of IP receptor, CAS No.693790-96-4, Antagonist of IP receptor

CAS: 693790-96-4 Cat. No.: B607951 Molecular Weight: 425.48 PubChem CID: 9910289

GRADE & PURITY Moligand™, ≥97%

Synonyms

BAY 73-1449

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BAY 73-1449

Specifications & Purity

Moligand™, ≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of IP receptor

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528763388
• Canonical Smiles: C1=CC=C(C=C1)CC(C(=O)O)NC2=NC=NC(=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4
• IUPAC Name: (2R)-3-phenyl-2-[[6-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]propanoic acid
• InChIKey: RRYFPNITZGCUPZ-XMMPIXPASA-N
• INCHI: 1S/C26H23N3O3/c30-26(31)24(15-19-7-3-1-4-8-19)29-25-16-23(27-18-28-25)21-11-13-22(14-12-21)32-17-20-9-5-2-6-10-20/h1-14,16,18,24H,15,17H2,(H,30,31)(H,27,28,29)/t24-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)C[C@H](C(=O)O)NC2=NC=NC(=C2)C3=CC=C(C=C3)OCC4=CC=CC=C4
• PubChem CID: 9910289
• MeSH Entry Terms: BAY 73-1449;BAY-73-1449;BAY73-1449;N-6-(4-(benzyloxy)phenyl)pyrimidin-4-ylphenylalanine
• Molecular Weight: 425.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpyrimidines Phenylpropanoic acids Amphetamines and derivatives D-alpha-amino acids Phenoxy compounds Phenol ethers Alkyl aryl ethers Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Amines Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - 4-phenylpyrimidine - 3-phenylpropanoic-acid - Amphetamine or derivatives - D-alpha-amino acid - Phenol ether - Phenoxy compound - Aminopyrimidine - Alkyl aryl ether - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Imidolactam - Heteroaromatic compound - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Organoheterocyclic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

PTGIR Tclin Prostacyclin receptor (1 Activities)

Discover Target: PTGIR

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

Chemical and Physical Properties

• Molecular Weight: 425.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 425.174 Da
• Monoisotopic Mass: 425.174 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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