Details of the Drug

General Information of Drug (ID: DM5XYFN)

Drug Name

Ethyl 3-(biphenyl-3-ylamino)-2-cyanoacrylate

Synonyms

CHEMBL387254; ethyl (2z)-3-(biphenyl-3-ylamino)-2-cyanoprop-2-enoate

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)

292.3

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H16N2O2
IUPAC Name: ethyl 2-cyano-3-(3-phenylphenyl)iminopropanoate
Canonical SMILES: CCOC(=O)C(C=NC1=CC=CC(=C1)C2=CC=CC=C2)C#N
InChI: InChI=1S/C18H16N2O2/c1-2-22-18(21)16(12-19)13-20-17-10-6-9-15(11-17)14-7-4-3-5-8-14/h3-11,13,16H,2H2,1H3
InChIKey: ADNKWYMTGWSRNK-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.