General Information of the Compound
Compound ID
CP0430092
Compound Name
(E)-N-hydroxy-N-methyl-3-[4-(2,4,6-trimethylphenyl)phenyl]prop-2-enamide
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Structure
Formula
C19H21NO2
Molecular Weight
295.382
Canonical SMILES
CN(O)C(=O)\C=C\c1ccc(cc1)-c1c(C)cc(C)cc1C
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InChI
InChI=1S/C19H21NO2/c1-13-11-14(2)19(15(3)12-13)17-8-5-16(6-9-17)7-10-18(21)20(4)22/h5-12,22H,1-4H3/b10-7+
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InChIKey
XNQMVQBEQTXNGV-JXMROGBWSA-N
Physicochemical Property
logP
4.13966
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 44307311
ChEMBL ID
CHEMBL65655
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 = 22 nM
   TI
   LI
   LO
   TS
2
IC50 = 220 nM
   TI
   LI
   LO
   TS