General Information of the Compound
Compound ID
CP0911937
Compound Name
3-(Benzyl-hydroxy-amino)-1-(4-nitro-phenyl)-propenone
    Show/Hide
Structure
Formula
C16H14N2O4
Molecular Weight
298.298
Canonical SMILES
O=C(/C=C\N(O)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
    Show/Hide
InChI
InChI=1S/C16H14N2O4/c19-16(14-6-8-15(9-7-14)18(21)22)10-11-17(20)12-13-4-2-1-3-5-13/h1-11,20H,12H2/b11-10-
    Show/Hide
InChIKey
VESLYKKWHUAWBA-KHPPLWFESA-N
Physicochemical Property
logP
3.1826
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
83.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10063258
SID: 15047992
ChEMBL ID
CHEMBL131337
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 = 2500 nM
   TI
   LI
   LO
   TS