General Information of the Compound
Compound ID
CP0399203
Compound Name
2-hydroxy-5-(4-(3-(trifluoromethyl)phenyl)thiazol-2-ylamino)benzoic acid
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Structure
Formula
C17H11F3N2O3S
Molecular Weight
380.347
Canonical SMILES
OC(=O)c1cc(Nc2nc(cs2)-c2cccc(c2)C(F)(F)F)ccc1O
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InChI
InChI=1S/C17H11F3N2O3S/c18-17(19,20)10-3-1-2-9(6-10)13-8-26-16(22-13)21-11-4-5-14(23)12(7-11)15(24)25/h1-8,23H,(H,21,22)(H,24,25)
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InChIKey
BILPJSPJEMITCU-UHFFFAOYSA-N
Physicochemical Property
logP
4.9763
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
82.45
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 44561790
ChEMBL ID
CHEMBL452052
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
CL000259 FRT Rattus norvegicus (Rat)  1
1
IC50 = 32000 nM
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