General Information of the Compound
Compound ID
CP0156668
Compound Name
3-carboxamido coumarin, 36
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Synonyms
1846-90-8
2-Oxo-2H-chromene-3-carboxylic acid benzylamide
2-Oxo-N-(phenylmethyl)-2H-1-benzopyran-3-carboxamide
2H-1-Benzopyran-3-carboxamide, 2-oxo-N-(phenylmethyl)-
3-(Benzylcarbamoyl)coumarin
3-carboxamido coumarin, 36
AC1L3R3J
AKOS002234224
BDBM29186
BRN 0257384
CHEMBL469976
CTK0H5459
Coumarin, 3-(benzylcarbamoyl)-
DTXSID90171596
HMS2837I12
MLS001210650
MolPort-000-375-285
N-benzyl-2-oxo-2H-chromene-3-carboxamide
N-benzyl-2-oxochromene-3-carboxamide
Oprea1_560940
Oprea1_583472
STK078064
ZINC130283
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Structure
Formula
C17H13NO3
Molecular Weight
279.295
Canonical SMILES
O=C(NCc1ccccc1)c1cc2ccccc2oc1=O
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InChI
InChI=1S/C17H13NO3/c19-16(18-11-12-6-2-1-3-7-12)14-10-13-8-4-5-9-15(13)21-17(14)20/h1-10H,11H2,(H,18,19)
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InChIKey
BEUWFLKNYNXOJA-UHFFFAOYSA-N
CAS
1846-90-8
Physicochemical Property
logP
2.723
Rotatable Bonds
3
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: 120587
SID: 14948018
ChEMBL ID
CHEMBL469976
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 1960 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-benzyl-2-oxo-2H-chromene-3-carboxamide )
Drug Name N-benzyl-2-oxo-2H-chromene-3-carboxamide
Target(s)
Monoamine oxidase type B (MAO-B)
 Target Info 
Inhibitor