AN3199 - Moligand™,≥98% , CAS No.1187187-10-5

CAS: 1187187-10-5 Cat. No.: A648289 Formula: C₁₇H₁₈BNO₅ Molecular Weight: 327.14 PubChem CID: 46884349

GRADE & PURITY Moligand™, ≥98%

Synonyms

An-3199 | An3199

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

An-3199 | An3199

Specifications & Purity

Moligand™,≥98%

Biochemical and Physiological Mechanisms

AN3199 is a PDE4 inhibitor with an IC 50 of 94.5 nM. AN3199 can be used for the research of inflammation-associated diseases such as asthma and chronic obstructive pulmonary disease (COPD).

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

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(C2=C(CO1)C=C(C=C2)OC3=NC=C(C=C3)C(=O)OCCCC)O
• IUPAC Name: butyl 6-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine-3-carboxylate
• InChIKey: BJXLLSAUQIAPDB-UHFFFAOYSA-N
• INCHI: 1S/C17H18BNO5/c1-2-3-8-22-17(20)12-4-7-16(19-10-12)24-14-5-6-15-13(9-14)11-23-18(15)21/h4-7,9-10,21H,2-3,8,11H2,1H3
• Isomeric SMILES: B1(C2=C(CO1)C=C(C=C2)OC3=NC=C(C=C3)C(=O)OCCCC)O
• PubChem CID: 46884349
• Molecular Weight: 327.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Pyridinecarboxylic acids Phenol ethers Oxaborole derivatives Heteroaromatic compounds Boronic acid esters Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Phenol ether - Pyridine - Benzenoid - Heteroaromatic compound - 1,2-oxaborole derivative - Boronic acid ester - Boronic acid derivative - Carboxylic acid ester - Organic metalloid salt - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (305.68 mM; Need ultrasonic)
• Molecular Weight: 327.100 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 327.128 Da
• Monoisotopic Mass: 327.128 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 424.000
• 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

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