Details of the Drug

General Information of Drug (ID: DMZ6HQL)

• Drug Name: 6-methyl-2-oxo-2H-chromene-3-carboxylic acid
• Synonyms: 10242-13-4; 6-methyl-2-oxo-2H-chromene-3-carboxylic acid; 2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 6-METHYL-2-OXO-; BRN 0172386; 6-Methyl-2-oxo-2H-1-benzopyran-3-carboxylic acid; 6-methyl-2-oxochromene-3-carboxylic acid; CHEMBL577123; AC1L18EL; 5-18-08-00343 (Beilstein Handbook Reference); SCHEMBL2808135; CTK0H8591; DTXSID00145066; MolPort-007-984-853; FJICLQQBBFWGMZ-UHFFFAOYSA-N; HMS1622M11; ZINC2023765; SBB077427; BDBM50303488; AKOS002679479; MCULE-8314622881; LS-39185; VU0511228-1; 2-Oxo-6-methyl-2H-1-benzopyran-3-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); 204.18
  Logarithm of the Partition Coefficient (xlogp); 2.6
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C11H8O4
  IUPAC Name: 6-methyl-2-oxochromene-3-carboxylic acid
  Canonical SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)O
  InChI: InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13)
  InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 25090
  ChEBI ID: CHEMBL577123
  CAS Number: 10242-13-4
  TTD ID: D0G3BI
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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 II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_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 IV (CA-IV)	DTT	CA4	1.58E-77	-2.02	-1.77
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 II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
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.