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
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.