Elobixibat

Elobixibat
Clinical data
Routes of; administration	By mouth
ATC code	A06AX09 (WHO) QA06AX09 (WHO);
Identifiers
	IUPAC name N-{(2R)-2-[({[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl]oxy}acetyl)amino]-2-phenylacetyl}glycine;
CAS Number	439087-18-0;
PubChem CID	9939892;
DrugBank	DB12486;
ChemSpider	8115513;
UNII	865UEK4EJC;
KEGG	D10796;
ChEMBL	ChEMBL3039515;
CompTox Dashboard (EPA)	DTXSID00195985 ;
Chemical and physical data
Formula	C36H45N3O7S2
Molar mass	695.89 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES O=C(O)CNC(=O)[C@@H](c1ccccc1)NC(=O)COc4cc3c(N(c2ccccc2)CC(CS3(=O)=O)(CCCC)CCCC)cc4SC;
	InChI InChI=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; Key:XFLQIRAKKLNXRQ-UUWRZZSWSA-N;

Elobixibat is an inhibitor of the ileal bile acid transporter (IBAT), undergoing development in clinical trials for the treatment of chronic constipation and irritable bowel syndrome with constipation (IBS-C).

Clinical data

Routes of administration	By mouth
ATC code	A06AX09 (WHO) QA06AX09 (WHO)
Identifiers
IUPAC name N-{(2R)-2-[({[3,3-Dibutyl-7-(methylsulfanyl)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-8-yl]oxy}acetyl)amino]-2-phenylacetyl}glycine
CAS Number	439087-18-0
PubChem CID	9939892
DrugBank	DB12486
ChemSpider	8115513
UNII	865UEK4EJC
KEGG	D10796
ChEMBL	ChEMBL3039515
CompTox Dashboard (EPA)	DTXSID00195985
Chemical and physical data
Formula	C₃₆H₄₅N₃O₇S₂
Molar mass	695.89 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES O=C(O)CNC(=O)[C@@H](c1ccccc1)NC(=O)COc4cc3c(N(c2ccccc2)CC(CS3(=O)=O)(CCCC)CCCC)cc4SC
InChI InChI=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 Key:XFLQIRAKKLNXRQ-UUWRZZSWSA-N