General Information of the Compound
Compound ID
CP0463105
Compound Name
1-[6-(methoxymethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
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Structure
Formula
C16H17NO3S
Molecular Weight
303.383
Canonical SMILES
COCc1ccc2nccc(SC3(CCC3)C(O)=O)c2c1
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InChI
InChI=1S/C16H17NO3S/c1-20-10-11-3-4-13-12(9-11)14(5-8-17-13)21-16(15(18)19)6-2-7-16/h3-5,8-9H,2,6-7,10H2,1H3,(H,18,19)
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InChIKey
UIWLHZJJYBOJOU-UHFFFAOYSA-N
Physicochemical Property
logP
3.4806
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
59.42
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 86294308
ChEMBL ID
CHEMBL3746658
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 = 197.8 nM
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