Details of the Drug

General Information of Drug (ID: DMMNQ1B)

Drug Name
PB28
Synonyms Pigment Blue 28
Indication
Disease Entry ICD 11 Status REF
Coronavirus Disease 2019 (COVID-19) 1D6Y Investigative [1]
Therapeutic Class
Antiviral Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 370.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H38N2O
IUPAC Name
1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine
Canonical SMILES
COC1=CC=CC2=C1CCCC2CCCN3CCN(CC3)C4CCCCC4
InChI
InChI=1S/C24H38N2O/c1-27-24-14-6-12-22-20(8-5-13-23(22)24)9-7-15-25-16-18-26(19-17-25)21-10-3-2-4-11-21/h6,12,14,20-21H,2-5,7-11,13,15-19H2,1H3
InChIKey
PHRCDWVPTULQMT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10474335
ChEBI ID
CHEMBL53325
CAS Number
172906-90-0
TTD ID
D0B8AT
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
HUMAN opioid receptor sigma 1 (OPRS1) TTTPE1L SGMR1_HUMAN Modulator [2]
HUMAN sigma intracellular receptor 2 (TMEM97) TTIS0R2 SGMR2_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
ATP-dependent translocase ABCB1 (ABCB1) OTEJROBO MDR1_HUMAN Gene/Protein Processing [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cyclohexylpiperazine Derivative PB28, a sigma2 Agonist and sigma1 Antagonist Receptor, Inhibits Cell Growth, Modulates P-glycoprotein, and Synergizes With Anthracyclines in Breast Cancer. Mol Cancer Ther. 2006 Jul;5(7):1807-16. doi: 10.1158/1535-7163.MCT-05-0402.
2 A SARS-CoV-2 protein interaction map reveals targets for drug repurposing