Details of the Drug

General Information of Drug (ID: DMTS06Z)

Drug Name

5-Nitro-1H-indole-2,3-dione

Synonyms

5-Nitroisatin; 611-09-6; 5-Nitroindoline-2,3-dione; 5-Nitroindole-2,3-dione; 5-Nitro-1H-indole-2,3-dione; 1H-Indole-2,3-dione, 5-nitro-; N-Nitroisatin; Isatin, 5-nitro-; INDOLE-2,3-DIONE, 5-NITRO-; CCRIS 4031; UNII-J4J633881Z; 5-Nitroisatin, 97%; EINECS 210-252-5; NSC 525798; 2,3-Dihydro-5-nitroindole-2,3-dione; BRN 0180223; CHEMBL118305; UNMYHYODJHKLOC-UHFFFAOYSA-N; J4J633881Z; 5-nitro-2,3-dihydro-1H-indole-2,3-dione; 5-Nitro isatin; Isatin, 5-nitro- (6CI); 5-nitroisatine; Isatin analog 3; NSC525798; PubChem15514; Indole-2, 5-nitro

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)

192.13

Topological Polar Surface Area (xlogp)

0.5

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C8H4N2O4
IUPAC Name: 5-nitro-1H-indole-2,3-dione
Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C(=O)N2
InChI: InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)
InChIKey: UNMYHYODJHKLOC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4669250
ChEBI ID: CHEBI:149791
CAS Number: 611-09-6
TTD ID: D0G2DQ

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	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.
2	Activity of substituted thiophene sulfonamides against malarial and mammalian cyclin dependent protein kinases, Bioorg. Med. Chem. Lett. 20(13):3863-3867 (2010).
3	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.
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.