BML-111 - ≥95% , CAS No.78606-80-1

CAS: 78606-80-1 Cat. No.: B275310 Molecular Weight: 192.21

GRADE & PURITY ≥95%

Synonyms

5(S),6(R),7-Trihydroxyheptanoicacidmethylester

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Application:

BML-111, a lipoxin A4 analog, is a lipoxin A4 receptor agonist. BML-111 represses the activity of angiotensin converting enzyme (ACE) and increases the activity of angiotensinconverting enzyme 2 (ACE2). BML-111 has antiangiogenic, antitumor and anti-inflammatory properties.

Specifications

Synonyms

5(S), 6(R), 7-Trihydroxyheptanoicacidmethylester

Specifications & Purity

≥95%

Biochemical and Physiological Mechanisms

Lipoxin A 4 analog and potent lipoxin A 4 receptor agonist (IC 50 = 70 nM). Antiangiogenic, antitumorigenic and anti-inflammatory agent. Active in vivo and in vitro .

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CCCC(C(CO)O)O
• IUPAC Name: methyl (5S,6R)-5,6,7-trihydroxyheptanoate
• InChIKey: RNMFWAFZUNVQOR-NKWVEPMBSA-N
• INCHI: 1S/C8H16O5/c1-13-8(12)4-2-3-6(10)7(11)5-9/h6-7,9-11H,2-5H2,1H3/t6-,7+/m0/s1
• Isomeric SMILES: COC(=O)CCC[C@@H]([C@@H](CO)O)O
• Molecular Weight: 192.21
• Reaxy-Rn: 30173694
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30173694&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Fatty acid methyl esters Methyl esters Secondary alcohols Polyols Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Fatty acid ester - Fatty acid methyl ester - Methyl ester - Carboxylic acid ester - Secondary alcohol - Polyol - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Primary alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• 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

Chemical and Physical Properties

• Solubility: Soluble in ethanol and DMSO
• Molecular Weight: 192.210 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 192.1 Da
• Monoisotopic Mass: 192.1 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 147.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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