General Information of the Compound
Compound ID
CP0568249
Compound Name
2-[1-[(4-cyclopropylnaphthalen-1-yl)methyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
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Structure
Formula
C22H19N3O2S
Molecular Weight
389.48
Canonical SMILES
OC(=O)CSc1nc2cnccc2n1Cc1ccc(C2CC2)c2ccccc12
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InChI
InChI=1S/C22H19N3O2S/c26-21(27)13-28-22-24-19-11-23-10-9-20(19)25(22)12-15-7-8-17(14-5-6-14)18-4-2-1-3-16(15)18/h1-4,7-11,14H,5-6,12-13H2,(H,26,27)
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InChIKey
QDPZVSKBSWHUHU-UHFFFAOYSA-N
Physicochemical Property
logP
4.6869
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
68.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 168291231
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 = 3550 nM
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