Details of the Drug

General Information of Drug (ID: DMTKFPW)

Drug Name

7-(benzyloxy)-2H-chromen-2-one

Synonyms

7-(benzyloxy)-2H-chromen-2-one; 7-BENZYLOXYCOUMARIN; CHEMBL145781; 31005-04-6; 7-phenylmethoxychromen-2-one; AC1LIRVN; AC1Q6HKT; 7-benzyloxychromen-2-one; ChemDiv3_006648; Oprea1_123644; MLS001198544; CM16; SCHEMBL3901170; BEN294; 7-(phenylmethoxy)chromen-2-one; CTK1C0068; DTXSID30358687; QDLFCBKKECTJSK-UHFFFAOYSA-N; MolPort-001-573-426; ZINC493069; HMS2864P20; HMS1491O04; CCG-25276; STK373844; BDBM50378564; AKOS001064953; MCULE-8905496403; IDI1_024558; SMR000558913; ST50429120; 2H-1-Benzopyran-2-one, 7-(phenylmethoxy)

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)

252.26

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H12O3
IUPAC Name: 7-phenylmethoxychromen-2-one
Canonical SMILES: C1=CC=C(C=C1)COC2=CC3=C(C=C2)C=CC(=O)O3
InChI: InChI=1S/C16H12O3/c17-16-9-7-13-6-8-14(10-15(13)19-16)18-11-12-4-2-1-3-5-12/h1-10H,11H2
InChIKey: QDLFCBKKECTJSK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 910172
CAS Number: 31005-04-6
TTD ID: D00RNZ

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 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 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.