Details of the Drug

General Information of Drug (ID: DM0UE28)

Drug Name
SL-3111
Synonyms SL-3111; CHEMBL143592; SCHEMBL9881223; BDBM50068132
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 414.6
Logarithm of the Partition Coefficient (xlogp) 6.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C28H34N2O
IUPAC Name
3-[(4-benzylpiperazin-1-yl)-(4-tert-butylphenyl)methyl]phenol
Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)C(C2=CC(=CC=C2)O)N3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C28H34N2O/c1-28(2,3)25-14-12-23(13-15-25)27(24-10-7-11-26(31)20-24)30-18-16-29(17-19-30)21-22-8-5-4-6-9-22/h4-15,20,27,31H,16-19,21H2,1-3H3
InChIKey
PNVIEMCZBRMSPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9909743
TTD ID
D05CRC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor mu (MOP) TTKWM86 OPRM_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Opioid receptor mu (MOP) DTT OPRM1 5.94E-01 -0.02 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Exploring the structure-activity relationships of [1-(4-tert-butyl-3'-hydroxy)benzhydryl-4-benzylpiperazine] (SL-3111), a high-affinity and selecti... J Med Chem. 1999 Dec 30;42(26):5359-68.