GRADE & PURITY ≥99%(HPLC)

Synonyms

J-016288 | (S)-3-(Dibenzo[b,d]furan-3-yl)-2-((phosphonomethyl)amino)propanoic acid | (s)-3-dibenzofuran-3-yl-2-[phosphonomethylamino]-propionic acid | CGS-35066 | alpha-[(S)-(Phosphonomethyl)amino]-3-dibenzofuranpropanoic acid | CGS 35066 | BDBM50084893 |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Sinónimos

J-016288 | (S)-3-(Dibenzo[b, d]furan-3-yl)-2-((phosphonomethyl)amino)propanoic acid | (s)-3-dibenzofuran-3-yl-2-[phosphonomethylamino]-propionic acid | CGS-35066 | alpha-[(S)-(Phosphonomethyl)amino]-3-dibenzofuranpropanoic acid | CGS 35066 | BDBM50084893 |

Especificaciones y pureza

≥99%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent endothelin-converting enzyme (ECE) inhibitor that displays > 100-fold selectivity over neutral endopeptidase 24.11 (IC50values are 22 and 2300 nM respectively). Blocks the hypertensive effects induced by big ET-1in vitroand reduces the magnitude of

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated

Enviado en

Normal

Pureza

≥99%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)CC(C(=O)O)NCP(=O)(O)O
• IUPAC Name: (2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid
• InChIKey: CRUVAUSVWLATAE-ZDUSSCGKSA-N
• INCHI: 1S/C16H16NO6P/c18-16(19)13(17-9-24(20,21)22)7-10-5-6-12-11-3-1-2-4-14(11)23-15(12)8-10/h1-6,8,13,17H,7,9H2,(H,18,19)(H2,20,21,22)/t13-/m0/s1
• Isómeros SMILES: C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)C[C@@H](C(=O)O)NCP(=O)(O)O
• Peso molecular: 349.28
• Reaxy-Rn: 24728766
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24728766&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Dibenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzofurans
• Alternative Parents: Alpha amino acids and derivatives Benzenoids Organic phosphonic acids Heteroaromatic compounds Furans Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzofuran - Alpha-amino acid or derivatives - Benzenoid - Furan - Organophosphonic acid - Organophosphonic acid derivative - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Oxacycle - Carboxylic acid derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dibenzofurans. These are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.
• 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)

ECE1 Tchem Endothelin-converting enzyme 1 (3 Activities)

Discover Target: ECE1

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

MME Tclin Neprilysin (838 Activities)

Discover Target: MME

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ECE1 Tchem Endothelin-converting enzyme 1 (674 Activities)

Discover Target: ECE1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:1eq. NaOH, Max Conc. mg/mL: 34.92, Max Conc. mM: 100
• Peso molecular: 349.270 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 349.072 Da
• Monoisotopic Mass: 349.072 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 509.000
• 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