Details of the Drug

General Information of Drug (ID: DMSKU4M)

Drug Name
ETHOXYCOUMARIN
Synonyms
7-ETHOXYCOUMARIN; 31005-02-4; 7-ethoxy-2H-chromen-2-one; Ethylumbelliferone; 2H-1-Benzopyran-2-one, 7-ethoxy-; 7-ethoxychromen-2-one; 7-ethoxy-2H-1-benzopyran-2-one; CHEMBL191528; CHEBI:28184; LIFAQMGORKPVDH-UHFFFAOYSA-N; 7-Ethoxycoumarine; EINECS 250-429-4; 7 - Ethoxycoumarin; PubChem8680; Coumarin, 7-ethoxy-; ACMC-209hjx; 7-Ethoxy-chromen-2-one; 7-Ethoxycoumarin, 99.5%; SCHEMBL119072; 7-Ethoxy-1-benzopyran-2-one; AC1L1U91; ZINC57719; CTK4G6277; DTXSID30184983; MolPort-001-759-189; HMS1722P19; KS-000014EB
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) 190.19
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C11H10O3
IUPAC Name
3-ethoxychromen-2-one
Canonical SMILES
CCOC1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C11H10O3/c1-2-13-10-7-8-5-3-4-6-9(8)14-11(10)12/h3-7H,2H2,1H3
InChIKey
PPGXDBJURPEKDZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
182475
CAS Number
65216-93-5
TTD ID
D05VSK
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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 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 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.