Details of the Drug

General Information of Drug (ID: DMLIYUJ)

Drug Name

7-(4-methoxyphenyl)pteridine-2,4-diol

Synonyms

CHEMBL511249; AC1NTQMH; 7-(4-methoxyphenyl)pteridine-2,4-diol; 7-(4-methoxyphenyl)-2,4-pteridinediol; 7-(4-methoxyphenyl)-1H-pteridine-2,4-dione; SCHEMBL13401704; MolPort-002-799-584; ZINC6493631; BDBM50262040; MCULE-1306601038

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)

270.24

Logarithm of the Partition Coefficient (xlogp)

0.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C13H10N4O3
IUPAC Name: 7-(4-methoxyphenyl)-1H-pteridine-2,4-dione
Canonical SMILES: COC1=CC=C(C=C1)C2=CN=C3C(=N2)NC(=O)NC3=O
InChI: InChI=1S/C13H10N4O3/c1-20-8-4-2-7(3-5-8)9-6-14-10-11(15-9)16-13(19)17-12(10)18/h2-6H,1H3,(H2,15,16,17,18,19)
InChIKey: LQVUFGDEIPMWPT-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5409710
TTD ID: D07MKJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial DNA ligase (Bact ligA)	TTGX0HR	DNLJ_ECOLI	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Identification and validation of human DNA ligase inhibitors using computer-aided drug design. J Med Chem. 2008 Aug 14;51(15):4553-62.