General Information of the Compound
Compound ID
CP0530963
Compound Name
2,3-Dibromo-N-hydroxy-N-methyl-3-naphthalen-2-yl-propionamide
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Structure
Formula
C14H13Br2NO2
Molecular Weight
387.071
Canonical SMILES
CN(O)C(=O)C(Br)C(Br)c1ccc2ccccc2c1
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InChI
InChI=1S/C14H13Br2NO2/c1-17(19)14(18)13(16)12(15)11-7-6-9-4-2-3-5-10(9)8-11/h2-8,12-13,19H,1H3
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InChIKey
IOSACDLXWXUKTL-UHFFFAOYSA-N
Physicochemical Property
logP
3.8869
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
40.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 44387090
ChEMBL ID
CHEMBL175117
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 = 5300 nM
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