Barixibat

CAT: 0013-GTR19210461-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19210461-02Size:50 mg

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Description

Barixibat is a selective inhibitor of the apical sodium-dependent bile acid transporter (ASBT) . It is utilized in research to investigate bile acid metabolism, particularly in models of cholestatic liver diseases and gastrointestinal disorders, through both in vitro and in vivo experimental approaches.

CAS Number

263562-28-3

Smiles

[C@@H] ([C@@H] ([C@H] (O) C1=CC=CC=C1) C2=CC=CC=N2) (NC3=CC=CC=N3) C4=C (NC (CCCCCCCCCCNC ([C@@H] ([C@H] ([C@@H] ([C@@H] (CO) O) O) O) O) =O) =O) C=CC=C4

Molecular Formula

C42H55N5O8

Molecular Weight

757.91

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Barixibat

Barixibat is a small molecule drug. Barixibat has a monoisotopic molecular weight of 757.41 Da.

CAS Number	263562-28-3
PubChem CID	10234172
IUPAC Name	N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-11-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]undecanamide
Molecular Formula	C42H55N5O8
Molecular Weight	757.9
XLogP	3.9
Topological Polar Surface Area	217
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	24
Heavy Atom Count	55
Formal Charge	0
Complexity	1070

SMILES

C1=CC=C(C=C1)[C@H]([C@@H](C2=CC=CC=N2)[C@@H](C3=CC=CC=C3NC(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)NC4=CC=CC=N4)O

InChI

InChI=1S/C42H55N5O8/c48-28-33(49)39(52)40(53)41(54)42(55)45-27-15-6-4-2-1-3-5-10-24-35(50)46-31-21-12-11-20-30(31)37(47-34-23-14-17-26-44-34)36(32-22-13-16-25-43-32)38(51)29-18-8-7-9-19-29/h7-9,11-14,16-23,25-26,33,36-41,48-49,51-54H,1-6,10,15,24,27-28H2,(H,44,47)(H,45,55)(H,46,50)/t33-,36+,37-,38-,39-,40+,41-/m1/s1

InChIKey

LNLNLJFTSXTELN-TVKRVUGASA-N

Chemical Structure

2D Structure

CAS: 263562-28-3

CID: 10234172

Formula: C42H55N5O8

MW: 757.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	757.9
XLogP3	3.9
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	24
Exact Mass	757.40506373
Monoisotopic Mass	757.40506373
Topological Polar Surface Area	217 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
T69558-01	Barixibat

Barixibat

Chemical Information

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