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
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 253.25
  Logarithm of the Partition Coefficient (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]

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.