Details of the Drug

General Information of Drug (ID: DMO9KZE)

Drug Name
XR-5944
Synonyms MLN-944; XR-11576 analogs; XR-5000 analogs; XR-5942
Indication
Disease Entry ICD 11 Status REF
Gastric adenocarcinoma 2B72 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 586.7
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C34H34N8O2
IUPAC Name
9-methyl-N-[2-[2-[2-[(9-methylphenazine-1-carbonyl)amino]ethylamino]ethylamino]ethyl]phenazine-1-carboxamide
Canonical SMILES
CC1=C2C(=CC=C1)N=C3C=CC=C(C3=N2)C(=O)NCCNCCNCCNC(=O)C4=CC=CC5=NC6=CC=CC(=C6N=C54)C
InChI
InChI=1S/C34H34N8O2/c1-21-7-3-11-25-29(21)41-31-23(9-5-13-27(31)39-25)33(43)37-19-17-35-15-16-36-18-20-38-34(44)24-10-6-14-28-32(24)42-30-22(2)8-4-12-26(30)40-28/h3-14,35-36H,15-20H2,1-2H3,(H,37,43)(H,38,44)
InChIKey
SFOADSRLCHRTKT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
439035
CAS Number
343247-32-5
UNII
LJH9XG66Q9
DrugBank ID
DB06364
TTD ID
D0Q5TH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA topoisomerase II (TOP2) TT0IHXV TOP2A_HUMAN ; TOP2B_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antitumor activity of XR5944, a novel and potent topoisomerase poison. Anticancer Drugs. 2001 Apr;12(4):359-67.