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S07662

CAT: 0804-HY-110134Size: 1 EachDry Ice: NoHazardous: No
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Description
S07662 is a human constitutive androstane receptor (hCAR) inhibitor with an IC50 of 0.7 μM. S07662 recruits the corepressor NCoR in cell-based assays and attenuate the expression of CYP2B6 mRNA in human primary hepatocytes induced by phenytoin and CITCO (HY-103244).
CAS Number
883226-64-0
UNSPSC
12352005
Target
Constitutive Androstane Receptor
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Assay Protocol
https://www.medchemexpress.com/s07662.html
Solubility
10 mM in DMSO
Smiles
O=C(NCC1=C(C)OC2=C1C=CC=C2)NCC3=CC=CS3
Molecular Formula
C16H16N2O2S
Molecular Weight
300.38
References & Citations
[1]Küblbeck J, et al. New in vitro tools to study human constitutive androstane receptor (CAR) biology: discovery and comparison of human CAR inverse agonists. Mol Pharm. 2011 Dec 5;8 (6) :2424-33.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

1-((2-Methylbenzofuran-3-yl)methyl)-3-(thiophen-2-ylmethyl)urea

a constitutive androstane receptor inverse agonist

CAS Number883226-64-0
PubChem CID2732040
IUPAC Name1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea
Molecular FormulaC16H16N2O2S
Molecular Weight300.4
XLogP2.9
Topological Polar Surface Area82.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity366
SMILES
CC1=C(C2=CC=CC=C2O1)CNC(=O)NCC3=CC=CS3
InChI
InChI=1S/C16H16N2O2S/c1-11-14(13-6-2-3-7-15(13)20-11)10-18-16(19)17-9-12-5-4-8-21-12/h2-8H,9-10H2,1H3,(H2,17,18,19)
InChIKey
UITFWLJMEZPXOF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-((2-Methylbenzofuran-3-yl)methyl)-3-(thiophen-2-ylmethyl)urea
CAS: 883226-64-0
CID: 2732040
Formula: C16H16N2O2S
MW: 300.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass300.09324893
Monoisotopic Mass300.09324893
Topological Polar Surface Area82.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5774495S07662

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