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AT2R antagonist 1

CAT: 0804-HY-146410Size: 1 EachDry Ice: NoHazardous: No
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Description
AT2R antagonist 1 (compound 21) is a potent and high selective AT2R (angiotensin II AT2 receptor) ligand. AT2R antagonist 1 exhibits a fair AT2R affinity, with a Ki of 29 nM. AT2R antagonist 1 also inhibits common agent-metabolizing CYP enzymes. AT2R antagonist 1 shows high stability in human, rat and mouse liver microsomes[1].
CAS Number
2709031-17-2
UNSPSC
12352005
Target
Angiotensin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein
Applications
Neuroscience-Neuromodulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/at2r-antagonist-1.html
Solubility
10 mM in DMSO
Smiles
COC(NS(=O)(C1=C(N=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3C(C)(C)C)=O)=O
Molecular Formula
C23H30N4O4S2
Molecular Weight
490.64
References & Citations
[1]Bolteau R, et al. Quinazoline and phthalazine derivatives as novel melatonin receptor ligands analogues of agomelatine. Eur J Med Chem. 2020 Mar 1;189:112078.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
AT2 Receptor

Chemical Information

AT2R antagonist 1
CAS Number2709031-17-2
PubChem CID163408877
IUPAC Namemethyl N-[[4-[4-[(2-tert-butylimidazol-1-yl)methyl]phenyl]-2-(2-methylpropyl)-1,3-thiazol-5-yl]sulfonyl]carbamate
Molecular FormulaC23H30N4O4S2
Molecular Weight490.6
XLogP5.1
Topological Polar Surface Area140
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity757
SMILES
CC(C)CC1=NC(=C(S1)S(=O)(=O)NC(=O)OC)C2=CC=C(C=C2)CN3C=CN=C3C(C)(C)C
InChI
InChI=1S/C23H30N4O4S2/c1-15(2)13-18-25-19(20(32-18)33(29,30)26-22(28)31-6)17-9-7-16(8-10-17)14-27-12-11-24-21(27)23(3,4)5/h7-12,15H,13-14H2,1-6H3,(H,26,28)
InChIKey
JGKXAVJTPQOZET-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AT2R antagonist 1
CAS: 2709031-17-2
CID: 163408877
Formula: C23H30N4O4S2
MW: 490.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight490.6
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass490.17084780
Monoisotopic Mass490.17084780
Topological Polar Surface Area140 Ų
Heavy Atom Count33
Formal Charge0
Complexity757
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

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