Details of the Drug

General Information of Drug (ID: DM5AWK1)

Drug Name

NKP-1339

Synonyms

197723-00-5; KP-1339; EX-A1916; BCP26252; Z-3126; 1H-indazole; tetrachlororuthenium(1-) sodium salt

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

502.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

0

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

3

Chemical Identifiers

Formula: C14H12Cl4N4NaRu
IUPAC Name: sodium;1H-indazole;tetrachlororuthenium(1-)
Canonical SMILES: C1=CC=C2C(=C1)C=NN2.C1=CC=C2C(=C1)C=NN2.[Na+].Cl[Ru-](Cl)(Cl)Cl
InChI: InChI=1S/2C7H6N2.4ClH.Na.Ru/c2*1-2-4-7-6(3-1)5-8-9-7;;;;;;/h2*1-5H,(H,8,9);4*1H;;/q;;;;;;+1;+3/p-4
InChIKey: WVVOCRYXBTVDRN-UHFFFAOYSA-J

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Endoplasmic reticulum chaperone BiP (HSPA5)	TTW26OG	BIP_HUMAN	Inhibitor	[2]
Stress-activated protein kinase JNK1 (JNK1)	TT0K6EO	MK08_HUMAN	Inhibitor	[3]

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Endoplasmic reticulum chaperone BiP (HSPA5)	DTT	HSPA5	7.97E-01	0.09	0.16

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01415297) Dose Escalation Study of NKP-1339 to Treat Advanced Solid Tumors. U.S. National Institutes of Health.
2	NKP-1339, a first-in-class anticancer drug showing mild side effects and activity in patients suffering from advanced refractory cancer. BMC Pharmacol Toxicol. 2012; 13(Suppl 1): A82.
3	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. (Target id: 1496).