Details of the Drug

General Information of Drug (ID: DM9UASM)

Drug Name
HERNIARIN
Synonyms
7-Methoxycoumarin; Herniarin; 531-59-9; 7-Methoxy-2H-chromen-2-one; Ayapanin; Herniarine; Methylumbelliferone; 7-Methoxy-2H-1-benzopyran-2-one; 7-methoxychromen-2-one; 2H-1-BENZOPYRAN-2-ONE, 7-METHOXY-; Coumarin, 7-methoxy-; METHOXYCOURMARIN, 7-; Herniarin (6CI); Methyl umbelliferyl ether; UNII-DGK72G008A; 7-methoxy-coumarin; 7-Methoxy Coumarin; NSC 404559; 7-(methyloxy)-2H-chromen-2-one; EINECS 208-513-3; 7-methoxy-chromen-2-one; BRN 0141728; CHEMBL49732; CHEBI:5679; DGK72G008A; Coumarin, 7-methoxy- (8CI)
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) 176.17
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C10H8O3
IUPAC Name
7-methoxychromen-2-one
Canonical SMILES
COC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
InChIKey
LIIALPBMIOVAHH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10748
ChEBI ID
CHEMBL49732
CAS Number
531-59-9
TTD ID
D0U4BB
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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 VI (CA-VI) TTCFSPE CAH6_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 VI (CA-VI) DTT CA6 3.64E-10 -0.17 -0.37
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.