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AT1R antagonist 1

CAT: 0804-HY-146431Size: 1 EachDry Ice: NoHazardous: No
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Description
AT1R antagonist 1 (compound 10) is a potent AT1R selective ligand. AT1R antagonist 1 exhibits a fair AT1R affinity, with a Ki of 8.5 nM[1].
CAS Number
2848719-80-0
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/at1r-antagonist-1.html
Solubility
10 mM in DMSO
Smiles
CCCC1=NC(C2=CC=C(C=C2)CN3C(CC)=NC4=C3N=C(C=C4C)C)=C(S1)S(=O)(NC(OCCCC(F)(F)F)=O)=O
Molecular Formula
C28H32F3N5O4S2
Molecular Weight
623.71
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
AT1 Receptor

Chemical Information

AT1R antagonist 1
CAS Number2848719-80-0
PubChem CID163409135
IUPAC Name4,4,4-trifluorobutyl N-[[4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-2-propyl-1,3-thiazol-5-yl]sulfonyl]carbamate
Molecular FormulaC28H32F3N5O4S2
Molecular Weight623.7
XLogP7.1
Topological Polar Surface Area153
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity993
SMILES
CCCC1=NC(=C(S1)S(=O)(=O)NC(=O)OCCCC(F)(F)F)C2=CC=C(C=C2)CN3C(=NC4=C3N=C(C=C4C)C)CC
InChI
InChI=1S/C28H32F3N5O4S2/c1-5-8-22-34-24(26(41-22)42(38,39)35-27(37)40-14-7-13-28(29,30)31)20-11-9-19(10-12-20)16-36-21(6-2)33-23-17(3)15-18(4)32-25(23)36/h9-12,15H,5-8,13-14,16H2,1-4H3,(H,35,37)
InChIKey
BFEDDILOHSOJLA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AT1R antagonist 1
CAS: 2848719-80-0
CID: 163409135
Formula: C28H32F3N5O4S2
MW: 623.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight623.7
XLogP37.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass623.18478135
Monoisotopic Mass623.18478135
Topological Polar Surface Area153 Ų
Heavy Atom Count42
Formal Charge0
Complexity993
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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