Details of the Drug

General Information of Drug (ID: DM3MUF1)

• Drug Name: 4-amino-2H-chromen-2-one
• Synonyms: 4-Amino-chromen-2-one; 4-Aminocoumarin; 53348-92-8; 4-amino-2H-chromen-2-one; 4-Amino-2H-1-benzopyran-2-one; 2H-1-Benzopyran-2-one, 4-amino-; UNII-SCI2054E4F; CHEMBL240482; SCI2054E4F; Coumarin, 4-amino-; 4-aminochromen-2-one; AC1LGGAS; Coumarin, 4-amino- (7CI); SCHEMBL4396062; AC1Q69X0; CTK7H2649; DTXSID90201509; MolPort-000-000-981; AHZAKFLOHIRCDU-UHFFFAOYSA-N; ZINC337346; STL371135; BDBM50226833; 4-[Amino]-2H-1-benzopyran-2-one; AKOS004909244; FCH1162846; MCULE-3726196442; MB00371; LS-39436; DB-071668; KB-189290; FT-0740005; A58124

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); 161.16
  Logarithm of the Partition Coefficient (xlogp); 0.9
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C9H7NO2
  IUPAC Name: 4-aminochromen-2-one
  Canonical SMILES: C1=CC=C2C(=C1)C(=CC(=O)O2)N
  InChI: InChI=1S/C9H7NO2/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5H,10H2
  InChIKey: AHZAKFLOHIRCDU-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 820807
  CAS Number: 53348-92-8
  TTD ID: D0B4GV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Quinone reductase 1 (NQO1)	TT8XK6L	NQO1_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
Quinone reductase 1 (NQO1)	DTT	NQO1	2.05E-04	0.89	2.67

References

• [1] Coumarin-based inhibitors of human NAD(P)H:quinone oxidoreductase-1. Identification, structure-activity, off-target effects and in vitro human panc... J Med Chem. 2007 Dec 13;50(25):6316-25.