General Information of the Compound
Compound ID
CP0578051
Compound Name
2-[1-(4-cyclopropylnaphthalen-1-yl)imidazo[4,5-b]pyridin-2-yl]oxy-2-methylpropanoic acid
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Structure
Formula
C23H21N3O3
Molecular Weight
387.439
Canonical SMILES
CC(C)(Oc1nc2ncccc2n1-c1ccc(C2CC2)c2ccccc12)C(O)=O
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InChI
InChI=1S/C23H21N3O3/c1-23(2,21(27)28)29-22-25-20-19(8-5-13-24-20)26(22)18-12-11-15(14-9-10-14)16-6-3-4-7-17(16)18/h3-8,11-14H,9-10H2,1-2H3,(H,27,28)
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InChIKey
KGENAEFVCCKFFK-UHFFFAOYSA-N
Physicochemical Property
logP
4.6931
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
77.24
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 168290195
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: PT03073, Solute carrier family 22 member 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3060 nM
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