Details of the Drug

General Information of Drug (ID: DMWIB0V)

Drug Name

Ethyl 7-methoxy-2-oxo-2H-chromene-3-carboxylate

Synonyms

ethyl 7-methoxy-2-oxo-2H-chromene-3-carboxylate; 6093-72-7; CHEMBL568385; ethyl 7-methoxy-2-oxochromene-3-carboxylate; 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid ethyl ester; MLS000554938; AC1LIZL3; Oprea1_386697; AC1Q645E; SCHEMBL1406462; CTK8D4125; CHEBI:108321; MolPort-000-258-049; ZINC499358; HMS2332G10; STK527622; BDBM50303495; AKOS002230558; MCULE-3724351908; AJ-23200; SMR000147055; TC-069558; KB-296861; AX8285479; ST50114633; 2-Oxo-7-methoxy-2H-1-benzopyran-3-carboxylic acid ethyl ester; 2H-1-Benzopyran-3-carboxylic acid,

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)

248.23

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H12O5
IUPAC Name: ethyl 7-methoxy-2-oxochromene-3-carboxylate
Canonical SMILES: CCOC(=O)C1=CC2=C(C=C(C=C2)OC)OC1=O
InChI: InChI=1S/C13H12O5/c1-3-17-12(14)10-6-8-4-5-9(16-2)7-11(8)18-13(10)15/h4-7H,3H2,1-2H3
InChIKey: FWFVXBZXJKTVGL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 914298
ChEBI ID: CHEBI:108321
CAS Number: 6093-72-7
TTD ID: D07TAJ

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 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 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 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 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)

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.