Details of the Drug

General Information of Drug (ID: DM0164B)

Drug Name

NSC-686549

Synonyms

NSC686549

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

289.67

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C14H8ClNO4
IUPAC Name: 1-(3-chloro-1,4-dioxonaphthalen-2-yl)pyrrolidine-2,5-dione
Canonical SMILES: C1CC(=O)N(C1=O)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl
InChI: InChI=1S/C14H8ClNO4/c15-11-12(16-9(17)5-6-10(16)18)14(20)8-4-2-1-3-7(8)13(11)19/h1-4H,5-6H2
InChIKey: GYQSWJNGTWVFOL-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cot oncogene messenger RNA (MAP3K8 mRNA)	TTGECUM	M3K8_HUMAN	Inhibitor	[2]
MAPK/ERK kinase kinase (MAP3K)	TTROQ37	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6007).
2	A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.