General Information of the Compound
Compound ID
CP0489237
Compound Name
N-(6-bromoquinolin-4-yl)-1,1,1-trifluoromethanesulfonamide
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Structure
Formula
C10H6BrF3N2O2S
Molecular Weight
355.135
Canonical SMILES
FC(F)(F)S(=O)(=O)Nc1ccnc2ccc(Br)cc12
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InChI
InChI=1S/C10H6BrF3N2O2S/c11-6-1-2-8-7(5-6)9(3-4-15-8)16-19(17,18)10(12,13)14/h1-5H,(H,15,16)
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InChIKey
PUYTVVBHDZMWJU-UHFFFAOYSA-N
Physicochemical Property
logP
3.2588
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
59.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 137662146
ChEMBL ID
CHEMBL4100597
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 83 nM
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