General Information of the Compound
Compound ID
CP0447466
Compound Name
[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-4-yl] 4-fluorobenzoate
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Structure
Formula
C19H14FN7O3
Molecular Weight
407.365
Canonical SMILES
Cc1nn(c2NC(=O)CC(OC(=O)c3ccc(F)cc3)c12)-c1ncnc2nc[nH]c12
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InChI
InChI=1S/C19H14FN7O3/c1-9-14-12(30-19(29)10-2-4-11(20)5-3-10)6-13(28)25-17(14)27(26-9)18-15-16(22-7-21-15)23-8-24-18/h2-5,7-8,12H,6H2,1H3,(H,25,28)(H,21,22,23,24)
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InChIKey
WJRJPUSRARXKMP-UHFFFAOYSA-N
Physicochemical Property
logP
2.22642
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
127.68
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
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: 137635316
ChEMBL ID
CHEMBL4063554
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 = 245 nM
   TI
   LI
   LO
   TS