Odevixibat - Moligand™, ≥98% , Ileal bile acid transporter inhibitor, CAS No.501692-44-0, Ileal bile acid transporter inhibitor

CAS: 501692-44-0 Cat. No.: O612465 Molecular Weight: 740.9 PubChem CID: 10153627

GRADE & PURITY Moligand™, ≥98%

Synonyms

AT28924 | BO181253 | Odevixibat (USAN) | (2S)-2-(((2R)-2-((((3,3-Dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepin-8-yl)oxy)acetyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)butanoic acid | Butanoic acid, 2-(((2R)-((((3,3-

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Odevixibat (A4250) is a selective and orally active ileal apical sodium-dependent bile acid transporter (ASBT) inhibitor. Odevixibat decreases cholestatic liver and bile duct injury in mice model. Odevixibat has the potential for the treatment of primary biliary cirrhosis。

Specifications

Synonyms

AT28924 | BO181253 | Odevixibat (USAN) | (2S)-2-(((2R)-2-((((3, 3-Dibutyl-7-(methylthio)-1, 1-dioxido-5-phenyl-2, 3, 4, 5-tetrahydro-1, 2, 5-benzothiadiazepin-8-yl)oxy)acetyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)butanoic acid | Butanoic acid, 2-(((2R)-((((3, 3-

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, Store at -20°C, Argon charged

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

Mechanism of action

Ileal bile acid transporter inhibitor

Purity

≥98%

Product Properties

• ALogP: 6.8

Names and Identifiers

• Canonical Smiles: CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)N1)OCC(=O)NC(C3=CC=C(C=C3)O)C(=O)NC(CC)C(=O)O)SC)C4=CC=CC=C4)CCCC
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1\u03bb6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
• InChIKey: XULSCZPZVQIMFM-IPZQJPLYSA-N
• INCHI: 1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1
• Isomeric SMILES: CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)N1)OCC(=O)N[C@H](C3=CC=C(C=C3)O)C(=O)N[C@@H](CC)C(=O)O)SC)C4=CC=CC=C4)CCCC
• Alternate CAS: 501692-44-0
• PubChem CID: 10153627
• MeSH Entry Terms: (2S)-2-(((2R)-2-((((3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,2,5-benzothiadiazepin-8-yl)oxy)acetyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)butanoic acid;bylvay;odevixibat
• Molecular Weight: 740.9

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Peptides
          • Level6 Dipeptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Peptides
• Direct Parent: Dipeptides
• Alternative Parents: N-acyl-L-alpha-amino acids Alkyldiarylamines Alpha amino acid amides Phenylacetamides Thiophenol ethers Phenol ethers Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alkylarylthioethers Organosulfonamides Secondary carboxylic acid amides Amino acids Carboxylic acids Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N-acyl-l-alpha-amino acid - Alkyldiarylamine - Alpha-amino acid amide - Phenylacetamide - N-substituted-alpha-amino acid - Alpha-amino acid or derivatives - Aryl thioether - Aniline or substituted anilines - Tertiary aliphatic/aromatic amine - Phenol ether - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Alkylarylthioether - Phenol - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary amine - Secondary carboxylic acid amide - Amino acid - Amino acid or derivatives - Carboxamide group - Thioether - Sulfenyl compound - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organosulfur compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
• 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)

SLC10A2 Tclin Ileal sodium/bile acid cotransporter (0 Activities)

Discover Target: SLC10A2

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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 740.900 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 17
• Exact Mass: 740.291 Da
• Monoisotopic Mass: 740.291 Da
• Topological Polar Surface Area: 208.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1230.000
• 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