General Information of the Compound
Compound ID
CP0459729
Compound Name
3-carboxamido coumarin, 41
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Structure
Formula
C23H23NO4
Molecular Weight
377.44
Canonical SMILES
O=C(NC1CCCCC1)c1cc2ccc(OCc3ccccc3)cc2oc1=O
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InChI
InChI=1S/C23H23NO4/c25-22(24-18-9-5-2-6-10-18)20-13-17-11-12-19(14-21(17)28-23(20)26)27-15-16-7-3-1-4-8-16/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2,(H,24,25)
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InChIKey
KSVJRMDHPQQMRA-UHFFFAOYSA-N
Physicochemical Property
logP
4.4345
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
68.54
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 42618007
ChEMBL ID
CHEMBL471447
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 = 64450 nM
   TI
   LI
   LO
   TS