General Information of the Compound
Compound ID
CP0459728
Compound Name
3-carboxamido coumarin, 23
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Structure
Formula
C17H12ClNO3
Molecular Weight
313.74
Canonical SMILES
Cc1cccc(Cl)c1NC(=O)c1cc2ccccc2oc1=O
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InChI
InChI=1S/C17H12ClNO3/c1-10-5-4-7-13(18)15(10)19-16(20)12-9-11-6-2-3-8-14(11)22-17(12)21/h2-9H,1H3,(H,19,20)
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InChIKey
KKQXITVOUUCVQH-UHFFFAOYSA-N
Physicochemical Property
logP
4.00712
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
59.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 17738342
ChEMBL ID
CHEMBL469818
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 = 19070 nM
   TI
   LI
   LO
   TS