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INT-767

CAT: 0804-HY-12434-03Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-12434-03Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
INT-767 is a dual farnesoid X receptor (FXR) /TGR5 agonist with mean EC50s of 30 and 630 nM, respectively[1][2].
CAS Number
1000403-03-1
UNSPSC
12352100
Target
Autophagy; FXR; G protein-coupled Bile Acid Receptor 1
Type
Reference compound
Related Pathways
Autophagy; GPCR/G Protein; Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/INT-767.html
Purity
99.81
Solubility
DMSO : ≥ 100 mg/mL|H2O : 100 mg/mL (ultrasonic)
Smiles
C[C@H](CCOS(=O)(O[Na])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)[C@H](CC)[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C
Molecular Formula
C25H43NaO6S
Molecular Weight
494.66
References & Citations
[1]Baghdasaryan A, et al. Dual farnesoid X receptor/TGR5 agonist INT-767 reduces liver injury in the Mdr2-/- (Abcb4-/-) mousecholangiopathy model by promoting biliary HCO3- output. Hepatology. 2011 Oct;54 (4) :1303-1312.|[2]Rizzo G, et al. Functional characterization of the semisynthetic bile acid derivative INT-767, a dual farnesoid X receptor andTGR5 agonist. Mol Pharmacol. 2010 Oct;78 (4) :617-630.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

sodium;[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
CAS Number1000403-03-1
PubChem CID23712772
IUPAC Namesodium [(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
Molecular FormulaC25H43NaO6S
Molecular Weight494.7
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity786
SMILES
CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCOS(=O)(=O)[O-])C)C)O.[Na+]
InChI
InChI=1S/C25H44O6S.Na/c1-5-17-21-14-16(26)8-11-25(21,4)20-9-12-24(3)18(6-7-19(24)22(20)23(17)27)15(2)10-13-31-32(28,29)30;/h15-23,26-27H,5-14H2,1-4H3,(H,28,29,30);/q;+1/p-1/t15-,16-,17-,18-,19+,20+,21+,22+,23-,24-,25-;/m1./s1
InChIKey
TXIWHUPIUUZFFK-PMWRKVJASA-M
Chemical Structure
2D Structure
2D structure of sodium;[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
CAS: 1000403-03-1
CID: 23712772
Formula: C25H43NaO6S
MW: 494.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight494.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass494.26780454
Monoisotopic Mass494.26780454
Topological Polar Surface Area115 Ų
Heavy Atom Count33
Formal Charge0
Complexity786
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS3600005-01INT-767
A21494-100INT-767 100mg
A21494-50INT-767 50mg
A21494-10INT-767 10mg
528201INT-767 sodium
A21494-5INT-767 5mg
A21494-1INT-767 1mg
40900004-1INT

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