Details of the Drug

General Information of Drug (ID: DM2ZLWH)

Drug Name
TG-0054
Synonyms CXCR4 binding inhibitor/cell mobilizer (iv, stem cell transplant), TaiGen Biotechnology
Indication
Disease Entry ICD 11 Status REF
Macular degeneration 9B78.3 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 566.7
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C27H51N8O3P
IUPAC Name
2-[4-[6-amino-2-[[4-[[3-(cyclohexylamino)propylamino]methyl]cyclohexyl]methylamino]pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
Canonical SMILES
C1CCC(CC1)NCCCNCC2CCC(CC2)CNC3=NC(=CC(=N3)N4CCN(CC4)CCP(=O)(O)O)N
InChI
InChI=1S/C27H51N8O3P/c28-25-19-26(35-15-13-34(14-16-35)17-18-39(36,37)38)33-27(32-25)31-21-23-9-7-22(8-10-23)20-29-11-4-12-30-24-5-2-1-3-6-24/h19,22-24,29-30H,1-18,20-21H2,(H2,36,37,38)(H3,28,31,32,33)
InChIKey
QLVSJMZJSABWRX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44479007
CAS Number
1191448-17-5
DrugBank ID
DB11970
TTD ID
D06KGI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 4 (CXCR4) TTBID49 CXCR4_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Macular degeneration
ICD Disease Classification 9B78.3
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 4 (CXCR4) DTT CXCR4 7.10E-15 -0.4 -0.69
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01018979) Safety and PK/PD of TG-0054 in Multiple Myeloma, Non-Hodgkin Lymphoma and Hodgkin Disease Patients. U.S. National Institutes of Health.
2 CXCR4 Antagonist TG-0054 Mobilizes Mesenchymal Stem Cells, Attenuates Inflammation, and Preserves Cardiac Systolic Function in a Porcine Model of Myocardial Infarction. Cell Transplant. 2015;24(7):1313-28.