Volixibat , Ileal bile acid transporter inhibitor, CAS No.1025216-57-2, Ileal bile acid transporter inhibitor

CAS: 1025216-57-2 Cat. No.: V671172 Molecular Weight: 806 PubChem CID: 24987688

Synonyms

Volixibat | UREA, N-(3-((3S,4R,5R)-3-BUTYL-7-(DIMETHYLAMINO)-3-ETHYL-2,3,4,5-TETRAHYDRO-4-HYDROXY-1,1-DIOXIDO-1-BENZOTHIEPIN-5-YL)PHENYL)-N'-(3-O-(PHENYLMETHYL)-6-O-SULFO-.BETA.-D-GLUCOPYRANOSYL)- | VOLIXIBAT [WHO-DD] | Urea, N-[3-[(3S,4R,5R)-3-butyl-7-(d

Storage

Room temperature

Specifications

Synonyms

Volixibat | UREA, N-(3-((3S, 4R, 5R)-3-BUTYL-7-(DIMETHYLAMINO)-3-ETHYL-2, 3, 4, 5-TETRAHYDRO-4-HYDROXY-1, 1-DIOXIDO-1-BENZOTHIEPIN-5-YL)PHENYL)-N'-(3-O-(PHENYLMETHYL)-6-O-SULFO-.BETA.-D-GLUCOPYRANOSYL)- | VOLIXIBAT [WHO-DD] | Urea, N-[3-[(3S, 4R, 5R)-3-butyl-7-(d

Storage

Room temperature

Action Type

INHIBITOR

Mechanism of action

Ileal bile acid transporter inhibitor

Product Properties

• ALogP: 3.1

Names and Identifiers

• Canonical Smiles: CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC(=CC=C3)NC(=O)NC4C(C(C(C(O4)COS(=O)(=O)O)O)OCC5=CC=CC=C5)O)CC
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
• InChIKey: ULVBLFBUTQMAGZ-RTNCXNSASA-N
• INCHI: 1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,4
• Isomeric SMILES: CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC(=CC=C3)NC(=O)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)OCC5=CC=CC=C5)O)CC
• PubChem CID: 24987688
• Molecular Weight: 806

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Monosaccharides
          • Level6 Hexoses

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Monosaccharides
• Direct Parent: Hexoses
• Alternative Parents: Benzothiepins Monosaccharide sulfates N-phenylureas Benzylethers Dialkylarylamines Alkyl sulfates Sulfuric acid monoesters Oxanes Sulfones Ureas Secondary alcohols Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hexose monosaccharide - Benzothiepin - N-phenylurea - Monosaccharide sulfate - Benzylether - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Oxane - Benzenoid - Sulfuric acid ester - Alkyl sulfate - Sulfuric acid monoester - Sulfate-ester - Organic sulfuric acid or derivatives - Sulfone - Tertiary amine - Secondary alcohol - Urea - Carbonic acid derivative - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Ether - Amine - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
• 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

• Molecular Weight: 806.000 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 14
• Exact Mass: 805.291 Da
• Monoisotopic Mass: 805.291 Da
• Topological Polar Surface Area: 238.000 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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