Details of the Drug

General Information of Drug (ID: DM5W9GR)

Drug Name

WR-289009

Synonyms

WR-289009; CHEMBL446640; 1-(4-methoxyphenyl)-3-(pyridin-4-yl)prop-2-en-1-one; 1-(4-methoxyphenyl)-3-(4-pyridyl)prop-2-en-1-one; AC1NWTYG; MolPort-039-015-455; ZX-AT028226; ZINC4280782; BDBM50278069; AKOS005199414; KB-147400; 1-(4-Methoxyphenyl)-3-(4-pyridyl)-2-propene-1-one; (E)-1-(4-methoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one; (E)-1-(4-methoxyphenyl)-3-(4-pyridyl)prop-2-en-1-one; 2-Propen-1-one, 1-(4-methoxyphenyl)-3-(4-pyridinyl)-, (2E)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.27

Topological Polar Surface Area (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-4-ylprop-2-en-1-one
Canonical SMILES: COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=NC=C2
InChI: InChI=1S/C15H13NO2/c1-18-14-5-3-13(4-6-14)15(17)7-2-12-8-10-16-11-9-12/h2-11H,1H3/b7-2+
InChIKey: OHXOJKQHTRABPQ-FARCUNLSSA-N

Cross-matching ID

PubChem CID: 5712235
CAS Number: 72512-24-4
TTD ID: D0A6YW

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.
2	A three-dimensional in silico pharmacophore model for inhibition of Plasmodium falciparum cyclin-dependent kinases and discovery of different class... J Med Chem. 2004 Oct 21;47(22):5418-26.
3	Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases, Bioorg. Med. Chem. Lett. 20(13):3863-3867 (2010).
4	Novel molecular targets for antimalarial chemotherapy. Int J Antimicrob Agents. 2007 Jul;30(1):4-10.
5	Evaluation of broad spectrum protein kinase inhibitors to probe the architecture of the malarial cyclin dependent protein kinase Pfmrk. Bioorg Med Chem Lett. 2007 Sep 1;17(17):4961-6.