Details of the Drug

General Information of Drug (ID: DM1UIOA)

Drug Name

XB-947

Synonyms

XR-469R; (+)-2(R)-[4-(7-Chloroquinoxalin-2-yloxy)phenoxy]propionic acid sodium salt; (R)-(+)-XK-469

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): 0

Molecular Weight (mw)

358.8

Topological Polar Surface Area (xlogp)

3.9

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C18H15ClN2O4
IUPAC Name: methyl 2-[4-(7-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
Canonical SMILES: CC(C(=O)OC)OC1=CC=C(C=C1)OC2=CN=C3C=CC(=CC3=N2)Cl
InChI: InChI=1S/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-15-8-3-12(19)9-16(15)21-17/h3-11H,1-2H3
InChIKey: NPUWJNOFOGQLSR-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 beta (TOP2B)	TT4NVEM	TOP2B_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A phase I and pharmacokinetic study of the quinoxaline antitumour Agent R(+)XK469 in patients with advanced solid tumours. Eur J Cancer. 2008 August; 44(12): 1684-1692.
2	XK469, a selective topoisomerase IIbeta poison. Proc Natl Acad Sci U S A. 1999 October 12; 96(21): 12168-12173.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	A pharmacogenetic study of aldehyde oxidase I in patients treated with XK469.Pharmacogenet Genomics.2014 Feb;24(2):129-32.
5	Design of new topoisomerase II inhibitors based upon a quinobenzoxazine self-assembly model. J Med Chem. 1998 Oct 22;41(22):4273-8.
6	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.