General Information of the Compound
Compound ID
CP0427306
Compound Name
N-(3-chlorophenyl)-4-oxochromene-3-carboxamide
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Structure
Formula
C16H10ClNO3
Molecular Weight
299.713
Canonical SMILES
Clc1cccc(NC(=O)c2coc3ccccc3c2=O)c1
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InChI
InChI=1S/C16H10ClNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)
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InChIKey
CVLFPXGWUQAEEW-UHFFFAOYSA-N
Physicochemical Property
logP
3.6987
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
59.31
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: 132941420
ChEMBL ID
CHEMBL4206812
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)  2
1
IC50 = 2.5 nM
   TI
   LI
   LO
   TS
2
Ki = 0.79 nM
   TI
   LI
   LO
   TS