Details of the Drug

General Information of Drug (ID: DMY729C)

Drug Name

NK314

Synonyms

208237-49-4; 1-hydroxy-2-methoxy-11a,13,14,15-tetrahydro-6aH-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]pyrrolo[1,2-f]phenanthridin-12-ium chloride

Indication

Disease Entry	ICD 11	Status	REF
T-cell leukaemia	2A90	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

397.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

1

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C22H20ClNO4
IUPAC Name: 17-methoxy-5,7-dioxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,19.020,24]tetracosa-1(24),3,8,11,13,15,17,19-octaen-18-ol;chloride
Canonical SMILES: COC1=C(C2=C3CCC[N+]3=C4C5C=C6C(=CC5C=CC4=C2C=C1)OCO6)O.[Cl-]
InChI: InChI=1S/C22H19NO4.ClH/c1-25-17-7-6-13-14-5-4-12-9-18-19(27-11-26-18)10-15(12)21(14)23-8-2-3-16(23)20(13)22(17)24;/h4-7,9-10,12,15H,2-3,8,11H2,1H3;1H
InChIKey: YLNMBOMTXKNYDO-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase II alpha (TOP2A)	TTCGY2K	TOP2A_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	NK314 potentiates antitumor activity with adult T-cell leukemia-lymphoma cells by inhibition of dual targets on topoisomerase II{alpha} and DNA-dependent protein kinase. Blood. 2011 Mar 31;117(13):3575-84.
2	NK314, a topoisomerase II inhibitor that specifically targets the alpha isoform. J Biol Chem. 2008 Aug 29;283(35):23711-20.