General Information of the Compound
Compound ID
CP0482130
Compound Name
4-[(2,4-dichlorophenyl)methoxy]-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
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Structure
Formula
C19H15Cl2N7O2
Molecular Weight
444.282
Canonical SMILES
Cc1nn(c2NC(=O)CC(OCc3ccc(Cl)cc3Cl)c12)-c1ncnc2nc[nH]c12
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InChI
InChI=1S/C19H15Cl2N7O2/c1-9-15-13(30-6-10-2-3-11(20)4-12(10)21)5-14(29)26-18(15)28(27-9)19-16-17(23-7-22-16)24-8-25-19/h2-4,7-8,13H,5-6H2,1H3,(H,26,29)(H,22,23,24,25)
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InChIKey
GTFVCAGVTWPZTB-UHFFFAOYSA-N
Physicochemical Property
logP
3.75392
Rotatable Bonds
4
Heavy Atom Count
30
Polar Areas
110.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
30

"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: 137654391
ChEMBL ID
CHEMBL4091396
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: PT03123, G-protein coupled receptor 39
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 4 nM
   TI
   LI
   LO
   TS
2
EC50 = 243 nM
   TI
   LI
   LO
   TS