General Information of the Compound
Compound ID
CP0138819
Compound Name
2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid
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Structure
Formula
C25H21NO3
Molecular Weight
383.447
Canonical SMILES
OC(=O)c1ccc(cc1C1CCCC1)-c1coc2ncc(cc12)-c1ccccc1
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InChI
InChI=1S/C25H21NO3/c27-25(28)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-29-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,27,28)
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InChIKey
GZZXEPJJXLJJEJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.5176
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
63.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 124222750
ChEMBL ID
CHEMBL4866741
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: PT01563, Calcium/calmodulin-dependent protein kinase kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 65 nM