General Information of the Compound
Compound ID
CP0459726
Compound Name
3-carboxamido coumarin, 3
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Synonyms
1846-84-0
3-carboxamido coumarin, 3
AC1LGLK5
AG-670/14532137
AKOS001056674
BDBM29154
CHEMBL512883
HMS1722A09
MCULE-2251500223
MolPort-002-807-315
N-(2-methylpropyl)(2-oxochromen-3-yl)carboxamide
N-(2-methylpropyl)-2-oxo-2H-chromene-3-carboxamide
N-(2-methylpropyl)-2-oxochromene-3-carboxamide
N-isobutyl-2-oxo-2H-chromene-3-carboxamide
Oprea1_019533
SR-01000051779
SR-01000051779-1
ST50811140
ZINC341401
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Structure
Formula
C14H15NO3
Molecular Weight
245.278
Canonical SMILES
CC(C)CNC(=O)c1cc2ccccc2oc1=O
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InChI
InChI=1S/C14H15NO3/c1-9(2)8-15-13(16)11-7-10-5-3-4-6-12(10)18-14(11)17/h3-7,9H,8H2,1-2H3,(H,15,16)
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InChIKey
BKVFDOZWDVAMFZ-UHFFFAOYSA-N
Physicochemical Property
logP
2.1788
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
59.31
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 823440
ChEMBL ID
CHEMBL512883
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 = 3270 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-isobutyl-2-oxo-2H-chromene-3-carboxamide )
Drug Name N-isobutyl-2-oxo-2H-chromene-3-carboxamide
Target(s)
Monoamine oxidase type B (MAO-B)
Inhibitor