Details of the Drug

General Information of Drug (ID: DMT9WPJ)

Drug Name

WR-089120

Synonyms

1-(3-nitrophenyl)-3-phenylprop-2-en-1-one; 16619-21-9; 3'-Nitrochalcone; CHEMBL187682; WR-089120; NSC186962; AC1NWTRO; (2E)-1-(3-nitrophenyl)-3-phenylprop-2-en-1-one; 2-Propen-1-one, 1-(3-nitrophenyl)-3-phenyl-; SCHEMBL9779522; DTXSID60420806; MolPort-000-653-504; ZINC4159317; BDBM50154604; SBB055406; 5324AD; AKOS002346621; NSC-186962; ACM16619219; KB-147050; (E)-1-(3-Nitro-phenyl)-3-phenyl-propenone

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)

253.25

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H11NO3
IUPAC Name: (E)-1-(3-nitrophenyl)-3-phenylprop-2-en-1-one
Canonical SMILES: C1=CC=C(C=C1)/C=C/C(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI: InChI=1S/C15H11NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-11H/b10-9+
InChIKey: MJXRQBATDWPDNF-MDZDMXLPSA-N

Cross-matching ID

PubChem CID: 5712110
CAS Number: 16619-21-9
TTD ID: D0Q4PQ

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.