General Information of the Compound
Compound ID
CP0406890
Compound Name
1-[6-(cyanomethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
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Structure
Formula
C16H14N2O3S
Molecular Weight
314.366
Canonical SMILES
OC(=O)C1(CCC1)Sc1ccnc2ccc(OCC#N)cc12
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InChI
InChI=1S/C16H14N2O3S/c17-7-9-21-11-2-3-13-12(10-11)14(4-8-18-13)22-16(15(19)20)5-1-6-16/h2-4,8,10H,1,5-6,9H2,(H,19,20)
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InChIKey
IPCHXGYIYQCWKM-UHFFFAOYSA-N
Physicochemical Property
logP
3.23658
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
83.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 86291612
ChEMBL ID
CHEMBL3746317
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 = 680.2 nM
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