General Information of the Compound
Compound ID
CP0866752
Compound Name
5-[1-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-meth-(Z)-ylidene]-2-(hydroxy-methyl-amino)-thiazol-4-one
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Structure
Formula
C19H27ClN2O3S
Molecular Weight
398.956
Canonical SMILES
CN(O)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1.Cl
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InChI
InChI=1S/C19H26N2O3S.ClH/c1-18(2,3)12-8-11(9-13(15(12)22)19(4,5)6)10-14-16(23)20-17(25-14)21(7)24;/h8-10,22,24H,1-7H3;1H/b14-10-;
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InChIKey
HPKGWRRIGXHJML-DZOOLQPHSA-N
Physicochemical Property
logP
4.7003
Rotatable Bonds
1
Heavy Atom Count
26
Polar Areas
73.13
Hydrogen Bond Donor Count
2
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: 71454417
ChEMBL ID
CHEMBL2111719
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 = 1700 nM
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