General Information of the Compound
Compound ID
CP0099739
Compound Name
4-Propoxy-7-((E)-styryl)-furo[3,2-g]chromen-5-one
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Synonyms
4-(propyloxy)-7-trans-styrylvisnagin
MRS1084
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Structure
Formula
C22H18O4
Molecular Weight
346.382
Canonical SMILES
CCCOc1c2ccoc2cc2oc(\C=C\c3ccccc3)cc(=O)c12
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InChI
InChI=1S/C22H18O4/c1-2-11-25-22-17-10-12-24-19(17)14-20-21(22)18(23)13-16(26-20)9-8-15-6-4-3-5-7-15/h3-10,12-14H,2,11H2,1H3/b9-8+
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InChIKey
RCPBGBWHKGZPFO-CMDGGOBGSA-N
Physicochemical Property
logP
5.4984
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
52.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 10593671
SID: 15622812
ChEMBL ID
CHEMBL76128
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 = 3950 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MRS1084 )
Drug Name MRS1084
Target(s)
Adenosine A2b receptor (ADORA2B)
Antagonist
Adenosine A1 receptor (ADORA1)
Antagonist