General Information of the Compound
Compound ID
CP0548760
Compound Name
3-prop-2-enyl-2-(pyridin-2-ylmethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
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Structure
Formula
C19H16N4OS
Molecular Weight
348.431
Canonical SMILES
C=CCn1c(SCc2ccccn2)nc2c3ccccc3[nH]c2c1=O
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InChI
InChI=1S/C19H16N4OS/c1-2-11-23-18(24)17-16(14-8-3-4-9-15(14)21-17)22-19(23)25-12-13-7-5-6-10-20-13/h2-10,21H,1,11-12H2
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InChIKey
CXDFGCDSDWYBPS-UHFFFAOYSA-N
Physicochemical Property
logP
3.7511
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
63.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 7162129
ChEMBL ID
CHEMBL4451522
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 = 7943.28 nM
   TI
   LI
   LO
   TS
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1258.93 nM
   TI
   LI
   LO
   TS
Protein ID: PT00862, Adenosine receptor A2a
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki > 100000 nM
   TI
   LI
   LO
   TS