General Information of the Compound
Compound ID
CP0388819
Compound Name
3-(3-bromo-4-methoxyphenyl)-6-methylchromen-2-one
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Structure
Formula
C17H13BrO3
Molecular Weight
345.192
Canonical SMILES
COc1ccc(cc1Br)-c1cc2cc(C)ccc2oc1=O
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InChI
InChI=1S/C17H13BrO3/c1-10-3-5-15-12(7-10)8-13(17(19)21-15)11-4-6-16(20-2)14(18)9-11/h3-9H,1-2H3
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InChIKey
VDJROBVELNDISM-UHFFFAOYSA-N
Physicochemical Property
logP
4.53952
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
39.44
Hydrogen Bond Donor Count
0
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: 46847345
SID: 99235711
ChEMBL ID
CHEMBL1835231
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: PT01362, Amine oxidase [flavin-containing] B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 0.74 nM
   TI
   LI
   LO
   TS