Details of the Drug

General Information of Drug (ID: DM1AU8V)

Drug Name

Oxindole derivative

Synonyms

5-Fluorooxindole; 56341-41-4; 5-fluoroindolin-2-one; 5-Fluoro-2-oxindole; 5-fluoro-1,3-dihydro-2H-indol-2-one; 5-fluoro-1,3-dihydroindol-2-one; 2H-Indol-2-one, 5-fluoro-1,3-dihydro-; 5-fluoro-2,3-dihydro-1H-indol-2-one; 5-Fluoro-1,3-dihydro-indol-2-one; 5-Fluoro-2-indolinone; 5-Fluoro-2,3-dihydro-2-oxoindole; 5-FLUORO-2-OXYINDOLE; 5-Fluoro-2-oxindole, 97%; MFCD02179598; 5-fluoro indoline-2-one; 5-fluoroindolinone; 5-fluoro-oxindole; 5-fluoro oxindole; zlchem 713; FLUOROOXINDOLE; PubChem1687; ACMC-209lrt; AC1MVD5T

Indication

Disease Entry	ICD 11	Status	REF
Malaria	1F40-1F45	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

151.14

Topological Polar Surface Area (xlogp)

1.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C8H6FNO
IUPAC Name: 5-fluoro-1,3-dihydroindol-2-one
Canonical SMILES: C1C2=C(C=CC(=C2)F)NC1=O
InChI: InChI=1S/C8H6FNO/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKey: DDIIYGHHUMKDGI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3731012
CAS Number: 56341-41-4
TTD ID: D06YUR

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	Novel molecular targets for antimalarial chemotherapy. Int J Antimicrob Agents. 2007 Jul;30(1):4-10.
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	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.
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.