Details of the Drug

General Information of Drug (ID: DMDKSZ0)

Drug Name
2-oxo-N-m-tolyl-2H-chromene-3-carboxamide
Synonyms
1846-99-7; 2-oxo-N-(m-tolyl)-2H-chromene-3-carboxamide; 2-Oxo-2H-chromene-3-carboxylic acid m-tolylamide; N-(3-Methylphenyl)-2-oxo-2H-chromene-3-carboxamide; AC1LCCPQ; BAS 00837918; AC1Q2NKJ; 3-carboxamido coumarin, 8; TimTec1_006709; Oprea1_808053; Oprea1_256730; CBDivE_000076; MLS001209245; CHEMBL445184; SCHEMBL6228552; BDBM29158; 2h-1-benzopyran-3-carboxamide,n-(3-methylphenyl)-2-oxo-; MolPort-000-375-220; XUNAVIWFCXQWCJ-UHFFFAOYSA-N; HMS2825F09; HMS1553A21; ZINC130233; N-(m-Tolyl)-3-coumarincarboxamide; STK408207
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 279.29
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H13NO3
IUPAC Name
N-(3-methylphenyl)-2-oxochromene-3-carboxamide
Canonical SMILES
CC1=CC(=CC=C1)NC(=O)C2=CC3=CC=CC=C3OC2=O
InChI
InChI=1S/C17H13NO3/c1-11-5-4-7-13(9-11)18-16(19)14-10-12-6-2-3-8-15(12)21-17(14)20/h2-10H,1H3,(H,18,19)
InChIKey
XUNAVIWFCXQWCJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
599289
ChEBI ID
CHEMBL445184
TTD ID
D00WSM
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type A (MAO-A) TT3WG5C AOFA_HUMAN Inhibitor [1]
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Monoamine oxidase type A (MAO-A) DTT MAOA 8.14E-01 0.05 0.1
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References

1 Synthesis, molecular modeling, and selective inhibitory activity against human monoamine oxidases of 3-carboxamido-7-substituted coumarins. J Med Chem. 2009 Apr 9;52(7):1935-42.