General Information of the Compound
Compound ID
CP0456496
Compound Name
1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid
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Structure
Formula
C14H13NO2S
Molecular Weight
259.33
Canonical SMILES
OC(=O)C1(CCC1)Sc1ccnc2ccccc12
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InChI
InChI=1S/C14H13NO2S/c16-13(17)14(7-3-8-14)18-12-6-9-15-11-5-2-1-4-10(11)12/h1-2,4-6,9H,3,7-8H2,(H,16,17)
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InChIKey
LTNYMWFDMCGLQP-UHFFFAOYSA-N
Physicochemical Property
logP
3.3342
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
50.19
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 86279861
ChEMBL ID
CHEMBL3747343
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 = 448 nM
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