Details of the Drug

General Information of Drug (ID: DMAMJW2)

• Drug Name: 8-Acetyl-7-hydroxy-2H-chromen-2-one
• Synonyms: 8-Acetyl-7-hydroxycoumarin; 6748-68-1; 8-acetyl-7-hydroxy-2H-chromen-2-one; 7-hydroxy-8-acetylcoumarin; CHEMBL446518; AN-829/13872055; AC1NTTTW; SCHEMBL4639845; CTK5C6237; 8-acetyl-7-hydroxychromen-2-one; DTXSID40419935; MolPort-003-821-703; 8-acetyl-7-hydroxy-2-oxochromene; ZINC366861; 8-acetyl-7-hydroxy-chromen-2-one; 8-Acetyl-7-hydroxycoumarin, 97%; BDBM50332038; MFCD00270162; 8 - Acetyl - 7 - hydroxycoumarin; AKOS022647720; OR345001; KB-200256; ST50309088; Z3067; 2H-1-Benzopyran-2-one, 8-acetyl-7-hydroxy-

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); 204.18
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C11H8O4
  IUPAC Name: 8-acetyl-7-hydroxychromen-2-one
  Canonical SMILES: CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)O
  InChI: InChI=1S/C11H8O4/c1-6(12)10-8(13)4-2-7-3-5-9(14)15-11(7)10/h2-5,13H,1H3
  InChIKey: XWYMACPLPPQCHC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5411574
  CAS Number: 6748-68-1
  TTD ID: D0K1FG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_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
Carbonic anhydrase IX (CA-IX)	DTT	CA9	6.08E-15	2.8	7.25

References

• [1] 7,8-disubstituted- but not 6,7-disubstituted coumarins selectively inhibit the transmembrane, tumor-associated carbonic anhydrase isoforms IX and X... Bioorg Med Chem Lett. 2010 Dec 15;20(24):7255-8.