Details of the Drug

General Information of Drug (ID: DMJ29MN)

• Drug Name: N-benzyl-2-oxo-2H-chromene-3-carboxamide
• Synonyms: 3-(Benzylcarbamoyl)coumarin; BRN 0257384; Coumarin, 3-(benzylcarbamoyl)-; 2H-1-Benzopyran-3-carboxamide, 2-oxo-N-(phenylmethyl)-; 1846-90-8; 2-Oxo-2H-chromene-3-carboxylic acid benzylamide; 2-Oxo-N-(phenylmethyl)-2H-1-benzopyran-3-carboxamide; N-benzyl-2-oxo-2H-chromene-3-carboxamide; AC1L3R3J; Oprea1_583472; Oprea1_560940; 3-carboxamido coumarin, 36; MLS001210650; CHEMBL469976; CTK0H5459; BDBM29186; DTXSID90171596; MolPort-000-375-285; ZINC130283; HMS2837I12; STK078064; N-benzyl-2-oxochromene-3-carboxamide; AKOS002234224

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 279.29
  Logarithm of the Partition Coefficient (xlogp); 3.4
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C17H13NO3
  IUPAC Name: N-benzyl-2-oxochromene-3-carboxamide
  Canonical SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC3=CC=CC=C3OC2=O
  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)
  InChIKey: BEUWFLKNYNXOJA-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 120587
  CAS Number: 1846-90-8
  TTD ID: D06QNN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[1]

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

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.