General Information of the Compound
Compound ID
CP0415144
Compound Name
3-carboxamido coumarin, 12
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Synonyms
1847-00-3
2-oxo-N-(p-tolyl)-2H-chromene-3-carboxamide
2-oxo-N-p-tolyl-2H-chromene-3-carboxamide
2h-1-benzopyran-3-carboxamide,n-(4-methylphenyl)-2-oxo-
3-carboxamido coumarin, 12
AC1LCCPS
AC1Q2M91
AKOS000533534
BAS 00837919
BDBM29162
CBDivE_000120
CHEMBL512843
EU-0034745
KB-284700
MCULE-3147355051
MolPort-000-375-219
N-(4-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide
N-(p-Tolyl)-3-coumarincarboxamide
N-(p-Tolyl)coumarin-3-carboxamide
Oprea1_384928
Oprea1_724223
RYYPYTSGWXNKDU-UHFFFAOYSA-N
ST4011307
STK709419
ZINC59647
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Structure
Formula
C17H13NO3
Molecular Weight
279.295
Canonical SMILES
Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1
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InChI
InChI=1S/C17H13NO3/c1-11-6-8-13(9-7-11)18-16(19)14-10-12-4-2-3-5-15(12)21-17(14)20/h2-10H,1H3,(H,18,19)
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InChIKey
RYYPYTSGWXNKDU-UHFFFAOYSA-N
Physicochemical Property
logP
3.35372
Rotatable Bonds
2
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: 599290
SID: 15096109
ChEMBL ID
CHEMBL512843
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: PT00918, Amine oxidase [flavin-containing] A
 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 = 19450 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
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 = 710 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-oxo-N-p-tolyl-2H-chromene-3-carboxamide )
Drug Name 2-oxo-N-p-tolyl-2H-chromene-3-carboxamide
Target(s)
Monoamine oxidase type B (MAO-B)
 Target Info 
Inhibitor
Monoamine oxidase type A (MAO-A)
 Target Info 
Inhibitor