Details of the Drug

General Information of Drug (ID: DM7WH82)

Drug Name
6-methoxy-2-oxo-2H-chromene-3-carboxylic acid
Synonyms
6-Methoxy-2-oxo-2H-chromene-3-carboxylic acid; 35924-44-8; 6-methoxy-2-oxochromene-3-carboxylic acid; CHEMBL568416; 6-methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid; MLS000061036; AC1LEG8M; CBMicro_000141; Oprea1_705276; Oprea1_357602; 6-methoxy-3-carboxy-coumarin; SCHEMBL978456; CTK1B0306; DTXSID90351856; XIQQAIQZABTSNZ-UHFFFAOYSA-N; MolPort-000-467-024; ZINC103684; HMS2443I11; HMS1607B10; SMSF0006060; ZX-AL001956; STL553633; SBB043625; BDBM50303489; AKOS000274154; CB01296; MCULE-7757033841; BAS 00518708; SMR000069802
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
6-methoxy-2-oxochromene-3-carboxylic acid
Canonical SMILES
COC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)O
InChI
InChI=1S/C11H8O5/c1-15-7-2-3-9-6(4-7)5-8(10(12)13)11(14)16-9/h2-5H,1H3,(H,12,13)
InChIKey
XIQQAIQZABTSNZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
711717
CAS Number
35924-44-8
TTD ID
D00XJA

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 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 Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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 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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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