General Information of the Compound
Compound ID
CP0453033
Compound Name
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]benzamide
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Synonyms
BDBM50053925
CHEMBL317382
CS-0069480
GTPL468
HY-120090
MRS-1177
MRS1177
N-(9-Chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)-benzamide
N-(9-chloro-2-furan-2-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)benzamide
SCHEMBL1663767
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Structure
Formula
C20H12ClN5O2
Molecular Weight
389.802
Canonical SMILES
Clc1ccc2nc(NC(=O)c3ccccc3)n3nc(nc3c2c1)-c1ccco1
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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)
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InChIKey
XIEBLXLGWFCYEP-UHFFFAOYSA-N
Physicochemical Property
logP
4.4432
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
85.32
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 10045876
SID: 15029259
ChEMBL ID
CHEMBL317382
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3.03 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MRS1177 )
Drug Name MRS1177
Target(s)
Adenosine A3 receptor (ADORA3)
Antagonist