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
ChEBI ID
CHEMBL83294
CAS Number
531-81-7
TTD ID
D0H3NS
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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 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]
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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 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
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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.