General Information of the Compound
Compound ID
CP0403014
Compound Name
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]propanamide
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Synonyms
MRS-1186
MRS1186
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Structure
Formula
C16H12ClN5O2
Molecular Weight
341.758
Canonical SMILES
CCC(=O)Nc1nc2ccc(Cl)cc2c2nc(nn12)-c1ccco1
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InChI
InChI=1S/C16H12ClN5O2/c1-2-13(23)19-16-18-11-6-5-9(17)8-10(11)15-20-14(21-22(15)16)12-4-3-7-24-12/h3-8H,2H2,1H3,(H,18,19,23)
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InChIKey
SPZIDRYLSXDAEF-UHFFFAOYSA-N
Physicochemical Property
logP
3.5394
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
85.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 10065929
SID: 15050973
ChEMBL ID
CHEMBL329722
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7.66 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 7.7 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MRS1186 )
Drug Name MRS1186
Target(s)
Adenosine A3 receptor (ADORA3)
Antagonist