Details of the Drug

General Information of Drug (ID: DM4MPVE)

Drug Name
Threo-ritalinol hydrochloride
Synonyms Threo-Ritalinol HCl
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 205.3
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C13H19NO
IUPAC Name
(2R)-2-phenyl-2-[(2R)-piperidin-2-yl]ethanol
Canonical SMILES
C1CCN[C@H](C1)[C@H](CO)C2=CC=CC=C2
InChI
InChI=1S/C13H19NO/c15-10-12(11-6-2-1-3-7-11)13-8-4-5-9-14-13/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m1/s1
InChIKey
IKNCLLOBJQVKNP-CHWSQXEVSA-N
Cross-matching ID
PubChem CID
10726933
TTD ID
D0O1WV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Dopamine transporter (DAT) TTVBI8W SC6A3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and pharmacology of site-specific cocaine abuse treatment agents: restricted rotation analogues of methylphenidate. J Med Chem. 2007 May 31;50(11):2718-31.