Details of the Drug

General Information of Drug (ID: DMT08ZH)

Drug Name

WR-289016

Synonyms

WR-289016; CHEMBL139856; AC1NX4XU; MolPort-002-144-127; ZINC3998043; BDBM50107296; AB00080136-01; 1-(2,4-Dimethoxy-phenyl)-3-naphthalen-1-yl-propenone; 1-(2,4-dimethoxyphenyl)-3-(naphthalen-1-yl)prop-2-en-1-one; (E)-1-(2,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one

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)

318.4

Logarithm of the Partition Coefficient (xlogp)

4.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H18O3
IUPAC Name: (E)-1-(2,4-dimethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
Canonical SMILES: COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC=CC3=CC=CC=C32)OC
InChI: InChI=1S/C21H18O3/c1-23-17-11-12-19(21(14-17)24-2)20(22)13-10-16-8-5-7-15-6-3-4-9-18(15)16/h3-14H,1-2H3/b13-10+
InChIKey: MLJPSPKBQRTVGK-JLHYYAGUSA-N

Cross-matching ID

PubChem CID: 5720587
TTD ID: D0V8JJ

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]

------------------------------------------------------------------------------------

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.