General Information of the Compound
Compound ID
CP0440070
Compound Name
2',4',6'-Trimethyl-biphenyl-4-carboxylic acid hydroxy-methyl-amide
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Structure
Formula
C17H19NO2
Molecular Weight
269.344
Canonical SMILES
CN(O)C(=O)c1ccc(cc1)-c1c(C)cc(C)cc1C
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InChI
InChI=1S/C17H19NO2/c1-11-9-12(2)16(13(3)10-11)14-5-7-15(8-6-14)17(19)18(4)20/h5-10,20H,1-4H3
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InChIKey
GMSGKDCPRDOWJK-UHFFFAOYSA-N
Physicochemical Property
logP
3.74006
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 44307310
ChEMBL ID
CHEMBL65654
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)  2
1
IC50 = 60 nM
   TI
   LI
   LO
   TS
2
IC50 = 64 nM
   TI
   LI
   LO
   TS