Details of the Drug

General Information of Drug (ID: DMJITU0)

• Drug Name: 7-methoxy-2-oxo-2H-chromene-4-carboxylic acid
• Synonyms: CHEMBL12567; 7-Methoxy-2-oxo-2H-chromene-4-carboxylic acid; 2H-1-Benzopyran-4-carboxylic acid, 7-methoxy-2-oxo-; BDBM50022188; 74802-00-9; 2-Oxo-7-methoxy-2H-1-benzopyran-4-carboxylic acid

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); 220.18
  Logarithm of the Partition Coefficient (xlogp); 1.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C11H8O5
  IUPAC Name: 7-methoxy-2-oxochromene-4-carboxylic acid
  Canonical SMILES: COC1=CC2=C(C=C1)C(=CC(=O)O2)C(=O)O
  InChI: InChI=1S/C11H8O5/c1-15-6-2-3-7-8(11(13)14)5-10(12)16-9(7)4-6/h2-5H,1H3,(H,13,14)
  InChIKey: IHHLDCASADSHEG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44268050
  TTD ID: D0RB0D

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[1]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[1]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[1]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[1]
Carbonic anhydrase XIV (CA-XIV)	TTEYTKG	CAH14_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 XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
Carbonic anhydrase XIV (CA-XIV)	DTT	CA14	5.79E-07	-0.09	-0.16
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

References

• [1] Deciphering the mechanism of carbonic anhydrase inhibition with coumarins and thiocoumarins. J Med Chem. 2010 Jan 14;53(1):335-44.