General Information of the Compound
Compound ID
CP0376452
Compound Name
(Z)-3-(Benzyl-hydroxy-amino)-1-(4-fluoro-phenyl)-2-methyl-propenone
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Structure
Formula
C17H16FNO2
Molecular Weight
285.318
Canonical SMILES
C\C(=C\N(O)Cc1ccccc1)C(=O)c1ccc(F)cc1
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InChI
InChI=1S/C17H16FNO2/c1-13(17(20)15-7-9-16(18)10-8-15)11-19(21)12-14-5-3-2-4-6-14/h2-11,21H,12H2,1H3/b13-11-
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InChIKey
MKBVIXHKCZWPPB-QBFSEMIESA-N
Physicochemical Property
logP
3.8036
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 44267382
ChEMBL ID
CHEMBL11022
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 = 300 nM
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