Details of the Drug

General Information of Drug (ID: DM4R2EX)

• Drug Name: 8-acetyl-7-(benzyloxy)-2H-chromen-2-one
• Synonyms: CHEMBL1290111; 65535-49-1; 8-acetyl-7-(benzyloxy)-2H-chromen-2-one; SCHEMBL7518570; CTK1J6469; DTXSID60555920; BDBM50332028; 8-Acetyl-7-(benzyloxy)-2H-1-benzopyran-2-one; 2H-1-Benzopyran-2-one, 8-acetyl-7-(phenylmethoxy)-

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); 294.3
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C18H14O4
  IUPAC Name: 8-acetyl-7-phenylmethoxychromen-2-one
  Canonical SMILES: CC(=O)C1=C(C=CC2=C1OC(=O)C=C2)OCC3=CC=CC=C3
  InChI: InChI=1S/C18H14O4/c1-12(19)17-15(21-11-13-5-3-2-4-6-13)9-7-14-8-10-16(20)22-18(14)17/h2-10H,11H2,1H3
  InChIKey: QMLSJCDSHGYBMT-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 14101447
  CAS Number: 65535-49-1
  TTD ID: D0O6ZD

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.