General Information of the Compound
Compound ID
CP0891207
Compound Name
2-((5-Chlorothiophen-2-yl)ethynyl)-N-phenethyl-9H-purin-6-amine
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Structure
Formula
C19H14ClN5S
Molecular Weight
379.876
Canonical SMILES
Clc1ccc(C#Cc2nc(NCCc3ccccc3)c3nc[nH]c3n2)s1
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InChI
InChI=1S/C19H14ClN5S/c20-15-8-6-14(26-15)7-9-16-24-18(17-19(25-16)23-12-22-17)21-11-10-13-4-2-1-3-5-13/h1-6,8,12H,10-11H2,(H2,21,22,23,24,25)
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InChIKey
ZJBSNCPQNNTTRY-UHFFFAOYSA-N
Physicochemical Property
logP
4.1222
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
66.49
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 155552683
ChEMBL ID
CHEMBL4546937
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: PT00840, Adenosine receptor A1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1750 nM
   TI
   LI
   LO
   TS
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 = 13 nM
   TI
   LI
   LO
   TS
Protein ID: PT01357, Histamine H2 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 520 nM
   TI
   LI
   LO
   TS