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]
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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

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 Interaction Atlas (MIA)

MIA Detail

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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

Molecular Expression Atlas (MEA)

MEA Detail

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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.