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MRS1177

CAT: 0931-T16137-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T16137-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
183721-13-3
Target
Adenosine Receptor, MMP
Related Pathways
Proteases/Proteasome, GPCR/G Protein, Neuroscience
Bioactivity
MRS1177 is an effective and selective antagonist of the human Adenosine A3 receptor (hA3AR) (Ki: 0.3 nM) .
Smiles
N(C(=O)C1=CC=CC=C1)C=2N3C(C=4C(N2)=CC=C(Cl)C4)=NC(=N3)C5=CC=CO5
Molecular Formula
C20H12ClN5O2
Molecular Weight
389.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mrs1177
CAS Number183721-13-3
PubChem CID10045876
IUPAC NameN-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]benzamide
Molecular FormulaC20H12ClN5O2
Molecular Weight389.8
XLogP4
Topological Polar Surface Area85.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity575
SMILES
C1=CC=C(C=C1)C(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5
InChI
InChI=1S/C20H12ClN5O2/c21-13-8-9-15-14(11-13)18-23-17(16-7-4-10-28-16)25-26(18)20(22-15)24-19(27)12-5-2-1-3-6-12/h1-11H,(H,22,24,27)
InChIKey
XIEBLXLGWFCYEP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mrs1177
CAS: 183721-13-3
CID: 10045876
Formula: C20H12ClN5O2
MW: 389.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.8
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass389.0679523
Monoisotopic Mass389.0679523
Topological Polar Surface Area85.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity575
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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