Details of the Drug

General Information of Drug (ID: DMFN769)

Drug Name
2-oxo-2H-chromene-3-carboxylic acid
Synonyms
Coumarin-3-carboxylic acid; 531-81-7; 2-Oxo-2H-chromene-3-carboxylic acid; 3-Carboxycoumarin; 2-Oxochromene-3-carboxylic acid; 2-Oxobenzopyran-3-carboxylic acid; G 1 (rodenticide); 2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-; 2-Oxo-2H-1-benzopyran-3-carboxylic acid; UNII-V85UOV8788; G 1 (VAN); G 1 (The rodenticide) (VAN); EINECS 208-518-0; NSC 14797; NSC 53239; BRN 0154276; CHEMBL83294; Malonic acid, salicylidene-, delta-lactone; AI3-36066; ACMLKANOGIVEPB-UHFFFAOYSA-N; V85UOV8788; NSC53239; MFCD00006852; G 1 (The rodenticide); WLN:
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) 190.15
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H6O4
IUPAC Name
2-oxochromene-3-carboxylic acid
Canonical SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)O
InChI
InChI=1S/C10H6O4/c11-9(12)7-5-6-3-1-2-4-8(6)14-10(7)13/h1-5H,(H,11,12)
InChIKey
ACMLKANOGIVEPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10752
CAS Number
531-81-7
TTD ID
D0H3NS

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 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 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 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 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.