elobixibat

Ligand id: 9996

Name: elobixibat

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 18
Topological polar surface area 175.79
Molecular weight 695.27
XLogP 8.93
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (Japan (2018))
IUPAC Name
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
International Nonproprietary Names
INN number INN
9414 elobixibat
Synonyms
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 | A3309 | AJG533 | AZD-7806 | AZD7806 | Goofice®
Comments
Elobixibat is an orally available inhibitor of the ileal bile acid transporter, which is the protein product of the SLC10A2 gene. It is being evaluated for clinical utility in the management of chronic constipation [1,3,5]. The chemical structure is claimed as Example 14 in Albireo Ab's patent US20130225511A1 [2] (we have chosen this iteration of the patent as it has both chemical structure images and data included in online versions).
Database Links
BindingDB Ligand 77088
CAS Registry No. 439087-18-0 (source: WHO INN record)
ChEMBL Ligand CHEMBL3039515
GtoPdb PubChem SID 374883883
PubChem CID 9939892
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