elobixibat - Moligand™ , Ileal bile acid transporter inhibitor, CAS No.439087-18-0, Ileal bile acid transporter inhibitor

CAS: 439087-18-0 Cat. No.: E610102 Molecular Weight: 695.89 PubChem CID: 9939892

GRADE & PURITY Moligand™

Synonyms

MS-31154 | 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydrobenzo[b][1,4]thiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid | DTXSID00195985 | Memantine (hydrochloride) | A3309 | A-3309 | Elobixibat (USAN/INN) | E

Storage

Room temperature

Specifications

Synonyms

MS-31154 | 2-[[(2R)-2-[[2-[(3, 3-dibutyl-7-methylsulfanyl-1, 1-dioxo-5-phenyl-2, 4-dihydrobenzo[b][1, 4]thiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid | DTXSID00195985 | Memantine (hydrochloride) | A3309 | A-3309 | Elobixibat (USAN/INN) | E

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Ileal bile acid transporter inhibitor

Product Properties

• ALogP: 7.1

Names and Identifiers

• Canonical Smiles: CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)NC(C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC
• IUPAC Name: 2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
• InChIKey: XFLQIRAKKLNXRQ-UUWRZZSWSA-N
• INCHI: 1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
• Isomeric SMILES: CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC
• PubChem CID: 9939892
• Molecular Weight: 695.89

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-alpha amino acids Alkyldiarylamines Alpha amino acid amides Benzothiazepines Phenylacetamides Thiophenol ethers Aniline and substituted anilines Phenol ethers Alkylarylthioethers Alkyl aryl ethers Sulfones Amino acids Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - Alkyldiarylamine - Alpha-amino acid amide - Benzothiazepine - Alpha-amino acid or derivatives - Phenylacetamide - N-substituted-alpha-amino acid - Aniline or substituted anilines - Tertiary aliphatic/aromatic amine - Aryl thioether - Thiophenol ether - Phenol ether - Alkylarylthioether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Sulfone - Amino acid - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Thioether - Azacycle - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Sulfenyl compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organonitrogen 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 (1 Activities)

Discover Target: SLC10A2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 695.900 g/mol
• XLogP3: 7.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 16
• Exact Mass: 695.27 Da
• Monoisotopic Mass: 695.27 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1140.000
• 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