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Odevixibat

CAT: 0926-BO181253-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-BO181253-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
501692-44-0
Smiles
CC[C@H] (NC ([C@H] (NC (COC1=C (SC) C=C (C2=C1) N (C3=CC=CC=C3) CC (CCCC) (CCCC) NS2 (=O) =O) =O) C4=CC=C (O) C=C4) =O) C (O) =O
Molecular Formula
C37H48N4O8S2
Molecular Weight
740.93 g/mol
Controlled
No

Chemical Information

Odevixibat

Odevixibat, or A4250, is an ileal sodium/bile acid cotransporter inhibitor indicated for the treatment of pruritus in patients older than 3 months, with progressive familial intrahepatic cholestasis (PFIC). Odevixibat is the first approved non-surgical treatment option for PFIC. Previous therapies for PFIC included a bile acid sequestrant such as [ursodeoxycholic acid]. Odevixibat was granted FDA and Health Canada approval on 20 July 2021 and 13 November 2023 respectively.

CAS Number501692-44-0
PubChem CID10153627
IUPAC Name(2S)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,2,5-benzothiadiazepin-8-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]butanoic acid
Molecular FormulaC37H48N4O8S2
Molecular Weight740.9
XLogP6.8
Topological Polar Surface Area208
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Heavy Atom Count51
Formal Charge0
Complexity1230
SMILES
CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)N1)OCC(=O)N[C@H](C3=CC=C(C=C3)O)C(=O)N[C@@H](CC)C(=O)O)SC)C4=CC=CC=C4)CCCC
InChI
InChI=1S/C37H48N4O8S2/c1-5-8-19-37(20-9-6-2)24-41(26-13-11-10-12-14-26)29-21-31(50-4)30(22-32(29)51(47,48)40-37)49-23-33(43)39-34(25-15-17-27(42)18-16-25)35(44)38-28(7-3)36(45)46/h10-18,21-22,28,34,40,42H,5-9,19-20,23-24H2,1-4H3,(H,38,44)(H,39,43)(H,45,46)/t28-,34+/m0/s1
InChIKey
XULSCZPZVQIMFM-IPZQJPLYSA-N
Chemical Structure
2D Structure
2D structure of Odevixibat
CAS: 501692-44-0
CID: 10153627
Formula: C37H48N4O8S2
MW: 740.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight740.9
XLogP36.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count17
Exact Mass740.29135685
Monoisotopic Mass740.29135685
Topological Polar Surface Area208 Ų
Heavy Atom Count51
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA6549-50Odevixibat
JH915120Odevixibat)
HY-109120S1Odevixibat-13C6
HY-109120R-01Odevixibat (Standard)
HY-109120SOdevixibat-d5

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