General Information of the Compound
Compound ID
CP0407195
Compound Name
4-(4-Hydroxy-5-phenyl-thiazol-2-yl)-benzoic acid
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Structure
Formula
C16H11NO3S
Molecular Weight
297.335
Canonical SMILES
OC(=O)c1ccc(cc1)-c1nc(O)c(s1)-c1ccccc1
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InChI
InChI=1S/C16H11NO3S/c18-14-13(10-4-2-1-3-5-10)21-15(17-14)11-6-8-12(9-7-11)16(19)20/h1-9,18H,(H,19,20)
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InChIKey
GXQHRTUEJNRJII-UHFFFAOYSA-N
Physicochemical Property
logP
3.8809
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
70.42
Hydrogen Bond Donor Count
2
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: 15691817
ChEMBL ID
CHEMBL304155
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 1200 nM
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