CAS 1025216-57-2

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-β-D-glucopyranosyl]urea

Description:

The chemical substance 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-β-D-glucopyranosyl]urea, with CAS number 1025216-57-2, is a complex organic compound characterized by its intricate molecular structure, which includes a benzothiepin core, a sulfonated glucopyranosyl moiety, and a urea linkage. This compound exhibits properties typical of both pharmaceutical agents and biologically active molecules, potentially influencing various biological pathways. Its stereochemistry, indicated by the specific configuration of the butyl and ethyl groups, suggests that it may have significant interactions with biological targets, possibly affecting its pharmacokinetics and pharmacodynamics. The presence of sulfonate groups enhances its solubility in aqueous environments, which is crucial for bioavailability. Overall, this compound's unique structural features may contribute to its potential therapeutic applications, although specific biological activities and mechanisms would require further investigation through empirical studies.

Formula: C₃₈H₅₁N₃O₁₂S₂

InChI: 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,(H2,39,40,45)(H,48,49,50)/t29-,31-,32-,33-,34+,35-,36-,38-/m1/s1

InChI key: InChIKey=ULVBLFBUTQMAGZ-RTNCXNSASA-N

SMILES: O[C@@H]1[C@@H](C=2C(S(=O)(=O)C[C@]1(CCCC)CC)=CC=C(N(C)C)C2)C3=CC(NC(N[C@H]4[C@H](O)[C@@H](OCC5=CC=CC=C5)[C@H](O)[C@@H](COS(=O)(=O)O)O4)=O)=CC=C3

Synonyms:

• 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-β-D-glucopyranosyl]urea
• SHP 626
• 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-β-D-glucopyranosyl]-

Volixibat

CAS: 1025216-57-2

Volixibat, a selective inhibitor of the bile acid transporter, may treat non-alcoholic steatohepatitis.

Formula: C₃₈H₅₁N₃O₁₂S₂

Purity: 98%

Color and Shape: Solid

Molecular weight: 805.95

Ref: TM-T17236