General Information of the Compound
Compound ID
CP0530745
Compound Name
N-[4-(dimethylamino)phenyl]-4-oxochromene-3-carboxamide
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Structure
Formula
C18H16N2O3
Molecular Weight
308.337
Canonical SMILES
CN(C)c1ccc(NC(=O)c2coc3ccccc3c2=O)cc1
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InChI
InChI=1S/C18H16N2O3/c1-20(2)13-9-7-12(8-10-13)19-18(22)15-11-23-16-6-4-3-5-14(16)17(15)21/h3-11H,1-2H3,(H,19,22)
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InChIKey
DHUJJAIACIXWTE-UHFFFAOYSA-N
Physicochemical Property
logP
3.1113
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
62.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 155562212
ChEMBL ID
CHEMBL4582189
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 = 7396 nM
   TI
   LI
   LO
   TS