Details of the Drug

General Information of Drug (ID: DMS2QUL)

Drug Name

WR-289010

Synonyms

WR-289010; CHEMBL470424; BDBM50278194

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)

299.32

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H17NO4
IUPAC Name: (E)-3-pyridin-4-yl-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
Canonical SMILES: COC1=C(C(=C(C=C1)C(=O)/C=C/C2=CC=NC=C2)OC)OC
InChI: InChI=1S/C17H17NO4/c1-20-15-7-5-13(16(21-2)17(15)22-3)14(19)6-4-12-8-10-18-11-9-12/h4-11H,1-3H3/b6-4+
InChIKey: MPCORTUZMOUOQN-GQCTYLIASA-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.