Details of the Drug

General Information of Drug (ID: DM0N8ZM)

Drug Name
Coumarin
Synonyms
coumarin; 2H-Chromen-2-one; 91-64-5; 2H-1-Benzopyran-2-one; cumarin; 1,2-Benzopyrone; Rattex; Tonka bean camphor; Coumarinic anhydride; chromen-2-one; Coumarine; Benzo-alpha-pyrone; cis-o-Coumarinic acid lactone; o-Hydroxycinnamic acid lactone; o-Hydroxycinnamic lactone; 2-Oxo-1,2-benzopyran; Coumarinic lactone; Kumarin; Benzo-a-pyrone; Kumarin [Czech]; 5,6-Benzo-2-pyrone; 2H-1-Benzopyran, 2-oxo-; 5,6-Benzo-alpha-pyrone; 2H-Benzo(b)pyran-2-one; 2H-Benzo[b]pyran-2-one; Caswell No. 259C; o-Coumaric acid lactone
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) 146.14
Topological Polar Surface Area (xlogp) 1.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 23.6 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 0.8 hours [2]
Unbound Fraction
The unbound fraction of drug in plasma is 0.17% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 1.1 L/kg [2]
Chemical Identifiers
Formula
C9H6O2
IUPAC Name
chromen-2-one
Canonical SMILES
C1=CC=C2C(=C1)C=CC(=O)O2
InChI
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
InChIKey
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
323
ChEBI ID
CHEBI:28794
CAS Number
91-64-5
DrugBank ID
DB04665
TTD ID
D03ZMQ
VARIDT ID
DR00864
INTEDE ID
DR0386

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 [3]
Carbonic anhydrase II (CA-II) TTANPDJ CAH2_HUMAN Inhibitor [3]
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]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [4]
Cytochrome P450 102D1 (cyp102) DEUWAV0 CPXB_BACMB Substrate [5], [6]
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 VI (CA-VI) DTT CA6 3.64E-10 -0.17 -0.37
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
Cytochrome P450 2C9 (CYP2C9) DME CYP2C9 1.07E-11 -1.16E-01 -2.53E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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