INT-767 - ≥98% , CAS No.1000403-03-1

CAS: 1000403-03-1 Cat. No.: I651199 Molecular Weight: 494.66 PubChem CID: 23712772

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

INT-767 is a dual farnesoid X receptor (FXR)/TGR5 agonist with mean EC 50 s of 30 and 630 nM, respectively.

In Vitro

INT-767 does not show cytotoxic effects in HepG2 cells, does not inhibit cytochrome P450 enzymes, is highly stable to phase I and II enzymatic modifications, and does not inhibit the human ether-a-go-go -related gene potassium channel. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

In Vivo

INT-767 (10-20 mg/kg; i.p.; daily for 2 weeks) decreases plasma total cholesterol and triglyceride levels in db/m and db/db mice. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Male 8-week old C57BKS/J db/db mice, control nondiabetic db/m miceDosage: 10, 20 mg/kg Administration: Intraperitoneal injection; daily for 2 weeks Result: Decreased plasma total cholesterol and triglyceride levels.

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

INT-767 is a dual farnesoid X receptor (FXR)/TGR5 agonist with mean EC 50 s of 30 and 630 nM, respectively.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

AGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCOS(=O)(=O)[O-])C)C)O.[Na+]
• IUPAC Name: sodium;[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
• InChIKey: TXIWHUPIUUZFFK-PMWRKVJASA-M
• INCHI: 1S/C25H44O6S.Na/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30;/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30);/q;+1/p-1/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-;/m1./s1
• Isomeric SMILES: CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCOS(=O)(=O)[O-])C)C)O.[Na+]
• PubChem CID: 23712772
• MeSH Entry Terms: 6-ethyl-24-norcholane-3,7,23-triol-23 sulfate;6alpha-ethyl-24-nor-5beta-cholane-3alpha,7alpha,23-triol-23 sulfate sodium salt;6alpha-ethyl-3alpha,7alpha,23-trihydroxy-24-nor-5beta-cholan-23-sulfate sodium salt;INT-767
• Molecular Weight: 494.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Dihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Dihydroxy bile acids, alcohols and derivatives
• Alternative Parents: Vitamin D and derivatives 7-alpha-hydroxysteroids 3-alpha-hydroxysteroids Sulfated steroids Diterpenoids Sulfuric acid monoesters Alkyl sulfates Secondary alcohols Cyclic alcohols and derivatives Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - Sulfated steroid skeleton - Diterpenoid - 7-hydroxysteroid - 7-alpha-hydroxysteroid - 3-alpha-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Organic sulfuric acid or derivatives - Cyclic alcohol - Secondary alcohol - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid 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

Chemical and Physical Properties

• Solubility: DMSO : ≥ 100 mg/mL (202.16 mM) H2O : 100 mg/mL (202.16 mM; Need ultrasonic)
• Molecular Weight: 494.700 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 494.268 Da
• Monoisotopic Mass: 494.268 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 786.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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: 2

XLogP3