General Information of the Compound
Compound ID
CP0373412
Compound Name
3-carboxamido coumarin, 22
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Structure
Formula
C16H11NO4
Molecular Weight
281.267
Canonical SMILES
Oc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
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InChI
InChI=1S/C16H11NO4/c18-12-7-5-11(6-8-12)17-15(19)13-9-10-3-1-2-4-14(10)21-16(13)20/h1-9,18H,(H,17,19)
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InChIKey
NUJGUJHBLMSFBE-UHFFFAOYSA-N
Physicochemical Property
logP
2.7509
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
79.54
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 4914973
SID: 47215147
ChEMBL ID
CHEMBL453410
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 = 800 nM
   TI
   LI
   LO
   TS