Details of the Drug

General Information of Drug (ID: DM3TI6L)

Drug Name

WR-190706

Synonyms

WR-190706; CHEMBL506696; AC1NXLQG; 1-(4-methoxyphenyl)-3-(pyridin-2-yl)prop-2-en-1-one; ZINC6544999; BDBM50278866; AKOS022265236; 1-(4-Methoxyphenyl)-3-(2-pyridyl)-2-propene-1-one; (E)-1-(4-methoxyphenyl)-3-pyridin-2-ylprop-2-en-1-one

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)

239.27

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H13NO2
IUPAC Name: (E)-1-(4-methoxyphenyl)-3-pyridin-2-ylprop-2-en-1-one
Canonical SMILES: COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=N2
InChI: InChI=1S/C15H13NO2/c1-18-14-8-5-12(6-9-14)15(17)10-7-13-4-2-3-11-16-13/h2-11H,1H3/b10-7+
InChIKey: PUUXTLUBRGYYIL-JXMROGBWSA-N

Cross-matching ID

PubChem CID: 5784790
TTD ID: D0F1KM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Plasmodium CDK Pfmrk (Malaria Pfmrk)	TTSFWA7	P90584_PLAFA	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Selective inhibition of Pfmrk, a Plasmodium falciparum CDK, by antimalarial 1,3-diaryl-2-propenones. Bioorg Med Chem Lett. 2009 Apr 1;19(7):1982-5.