Details of the Drug

General Information of Drug (ID: DMG2LVM)

Drug Name

WR-289012

Synonyms

WR-289012; CHEMBL385631; 3-(naphthalen-2-yl)-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one

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)

348.4

Topological Polar Surface Area (xlogp)

4.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H20O4
IUPAC Name: (E)-3-naphthalen-2-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
Canonical SMILES: COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC3=CC=CC=C3C=C2)OC)OC
InChI: InChI=1S/C22H20O4/c1-24-20-13-11-18(21(25-2)22(20)26-3)19(23)12-9-15-8-10-16-6-4-5-7-17(16)14-15/h4-14H,1-3H3/b12-9+
InChIKey: RUDVXNBRAYSKEY-FMIVXFBMSA-N

Cross-matching ID

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)

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.