Details of the Drug

General Information of Drug (ID: DMZ6HQL)

Drug Name

6-methyl-2-oxo-2H-chromene-3-carboxylic acid

Synonyms

10242-13-4; 6-methyl-2-oxo-2H-chromene-3-carboxylic acid; 2H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 6-METHYL-2-OXO-; BRN 0172386; 6-Methyl-2-oxo-2H-1-benzopyran-3-carboxylic acid; 6-methyl-2-oxochromene-3-carboxylic acid; CHEMBL577123; AC1L18EL; 5-18-08-00343 (Beilstein Handbook Reference); SCHEMBL2808135; CTK0H8591; DTXSID00145066; MolPort-007-984-853; FJICLQQBBFWGMZ-UHFFFAOYSA-N; HMS1622M11; ZINC2023765; SBB077427; BDBM50303488; AKOS002679479; MCULE-8314622881; LS-39185; VU0511228-1; 2-Oxo-6-methyl-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)

204.18

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C11H8O4
IUPAC Name: 6-methyl-2-oxochromene-3-carboxylic acid
Canonical SMILES: CC1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)O
InChI: InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13)
InChIKey: FJICLQQBBFWGMZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25090
CAS Number: 10242-13-4
TTD ID: D0G3BI

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 II (CA-II)	TTANPDJ	CAH2_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 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 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 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

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.