Details of the Drug

General Information of Drug (ID: DM9M1UO)

Drug Name

WR-203581

Synonyms

WR-203581; CHEMBL471252; BDBM50278195; ZINC40895928

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)

254.24

Logarithm of the Partition Coefficient (xlogp)

2.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H10N2O3
IUPAC Name: (E)-1-(3-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
Canonical SMILES: C1=CC=NC(=C1)/C=C/C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI: InChI=1S/C14H10N2O3/c17-14(8-7-12-5-1-2-9-15-12)11-4-3-6-13(10-11)16(18)19/h1-10H/b8-7+
InChIKey: BXQJHMCMOWDXJO-BQYQJAHWSA-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.