Details of the Drug

General Information of Drug (ID: DMHCWY8)

Drug Name
8-methoxy-2-oxo-2H-chromene-3-carboxylic acid
Synonyms
8-Methoxy-2-oxo-2H-chromene-3-carboxylic acid; 2555-20-6; 8-methoxy-2-oxochromene-3-carboxylic acid; 8-methoxycoumarin-3-carboxylic acid; CHEMBL568348; SFAPWVZFUHJZIC-UHFFFAOYSA-N; 2H-1-Benzopyran-3-carboxylic acid, 8-methoxy-2-oxo-; NSC34647; AC1L5SHQ; AC1Q5T4B; 3-Carboxy-8-methoxycoumarin; Oprea1_510137; Oprea1_497732; 8-methoxy-3-carboxy-coumarin; SCHEMBL980310; methoxyoxochromenecarboxylicacid; SCHEMBL3659230; ZINC84532; KS-00001VYM; CTK4F6014; DTXSID30283980; MolPort-000-145-720; ALBB-000306; NSC-34647; STK411116; BBL013903
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 220.18
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C11H8O5
IUPAC Name
8-methoxy-2-oxochromene-3-carboxylic acid
Canonical SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)O
InChI
InChI=1S/C11H8O5/c1-15-8-4-2-3-6-5-7(10(12)13)11(14)16-9(6)8/h2-5H,1H3,(H,12,13)
InChIKey
SFAPWVZFUHJZIC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
234562
ChEBI ID
CHEMBL568348
CAS Number
2555-20-6
TTD ID
D06DYP
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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]
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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
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References

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