Details of the Drug

General Information of Drug (ID: DMUCGK8)

Drug Name

WR-080539

Synonyms

4'-Acetamidochalcone; CCRIS 2216; NSC 40307; WR-080539; CHEMBL187926; 19337-19-0; N-{4-[(2E)-3-phenylprop-2-enoyl]phenyl}acetamide; AC1NS7QX; N-(4-cinnamoylphenyl)acetamide; MolPort-018-573-532; NSC40307; ZINC4612934; STL426808; BBL035434; NSC-40307; BDBM50154614; AKOS003620252; N-[4-(trans-Cinnamoyl)phenyl]acetamide; LS-188491; N-[4-(3-Phenyl-acryloyl)-phenyl]-acetamide

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)

265.31

Topological Polar Surface Area (xlogp)

2.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C17H15NO2
IUPAC Name: N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)C(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C17H15NO2/c1-13(19)18-16-10-8-15(9-11-16)17(20)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,19)/b12-7+
InChIKey: CUYJTAUCYGHYLW-KPKJPENVSA-N

Cross-matching ID

PubChem CID: 5355577
CAS Number: 19337-19-0
TTD ID: D05SZP

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.