Details of the Drug

General Information of Drug (ID: DMEP903)

Drug Name

(E)-1-(4-Nitro-phenyl)-3-pyridin-2-yl-propenone

Synonyms

CHEMBL187434; (E)-1-(4-Nitro-phenyl)-3-pyridin-2-yl-propenone; SCHEMBL4298443; ZINC13584328

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-(4-nitrophenyl)-3-pyridin-2-ylprop-2-en-1-one
Canonical SMILES: C1=CC=NC(=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C14H10N2O3/c17-14(9-6-12-3-1-2-10-15-12)11-4-7-13(8-5-11)16(18)19/h1-10H/b9-6+
InChIKey: DYGZKSFWHRDUCX-RMKNXTFCSA-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	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.