General Information of the Compound
Compound ID
CP0449827
Compound Name
3-(Hydroxy-methyl-amino)-1,2-diphenyl-propenone
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Structure
Formula
C16H15NO2
Molecular Weight
253.301
Canonical SMILES
CN(O)\C=C(/C(=O)c1ccccc1)c1ccccc1
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InChI
InChI=1S/C16H15NO2/c1-17(19)12-15(13-8-4-2-5-9-13)16(18)14-10-6-3-7-11-14/h2-12,19H,1H3/b15-12-
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InChIKey
WVCWTLPPBJXHJK-QINSGFPZSA-N
Physicochemical Property
logP
3.2314
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 10377577
SID: 15392072
ChEMBL ID
CHEMBL131429
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 > 25000 nM
   TI
   LI
   LO
   TS