General Information of the Compound
Compound ID
CP0552489
Compound Name
2-(2,2-dimethylpropanoylamino)-5-(4-fluorophenyl)sulfonylthiophene-3-carboxamide
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Structure
Formula
C16H17FN2O4S2
Molecular Weight
384.454
Canonical SMILES
CC(C)(C)C(=O)Nc1sc(cc1C(N)=O)S(=O)(=O)c1ccc(F)cc1
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InChI
InChI=1S/C16H17FN2O4S2/c1-16(2,3)15(21)19-14-11(13(18)20)8-12(24-14)25(22,23)10-6-4-9(17)5-7-10/h4-8H,1-3H3,(H2,18,20)(H,19,21)
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InChIKey
VEPWCRORYBUTGC-UHFFFAOYSA-N
Physicochemical Property
logP
2.8035
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
106.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 117703922
ChEMBL ID
CHEMBL4776744
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: PT02042, Cystic fibrosis transmembrane conductance regulator
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000535 CFBE41o- Homo sapiens (Human)  1
1
EC50 = 352 nM
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