Details of the Drug

General Information of Drug (ID: DM7YHBR)

Drug Name

Diethyl 2-((biphenyl-3-ylamino)methylene)malonate

Synonyms

CHEMBL217897; ZINC14956351; diethyl [(biphenyl-3-ylamino)methylidene]propanedioate

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)

339.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H21NO4
IUPAC Name: diethyl 2-[(3-phenylphenyl)iminomethyl]propanedioate
Canonical SMILES: CCOC(=O)C(C=NC1=CC=CC(=C1)C2=CC=CC=C2)C(=O)OCC
InChI: InChI=1S/C20H21NO4/c1-3-24-19(22)18(20(23)25-4-2)14-21-17-12-8-11-16(13-17)15-9-6-5-7-10-15/h5-14,18H,3-4H2,1-2H3
InChIKey: WHQSBENLMFJXRC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium Dihydroorotate dehydrogenase (Malaria DHOdehase)	TT3PQ2Y	PYRD_PLAF7	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Design and synthesis of potent inhibitors of the malaria parasite dihydroorotate dehydrogenase. J Med Chem. 2007 Jan 25;50(2):186-91.