General Information of the Compound
Compound ID
CP0459732
Compound Name
3-carboxamido coumarin, 16
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Structure
Formula
C17H13NO4
Molecular Weight
295.294
Canonical SMILES
COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
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InChI
InChI=1S/C17H13NO4/c1-21-13-8-6-12(7-9-13)18-16(19)14-10-11-4-2-3-5-15(11)22-17(14)20/h2-10H,1H3,(H,18,19)
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InChIKey
UVIDYPCYACCLOZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.0539
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
68.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 745287
SID: 15443510
ChEMBL ID
CHEMBL470420
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 = 820 nM
   TI
   LI
   LO
   TS