CGS 35066 - ≥99%(HPLC) , CAS No.261619-50-5

CAS: 261619-50-5 Cat. No.: C288829 Formula: C₁₆H₁₆NO₆P Molecular Weight: 349.28

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

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 |

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

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

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥99%(HPLC)

Names and Identifiers

Canonical Smiles

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

Isomeric SMILES

C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)C[C@@H](C(=O)O)NCP(=O)(O)O

Molecular Weight

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
    • Class Benzofurans
      • Subclass Dibenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:1eq. NaOH, Max Conc. mg/mL: 34.92, Max Conc. mM: 100
• Molecular Weight: 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 261619-50-5, the molecular formula is C16H16NO6P, and the molecular weight is 349.28 g/mol. InChIKey CRUVAUSVWLATAE-ZDUSSCGKSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.