Details of the Drug

General Information of Drug (ID: DMN1YQ6)

Drug Name
10S-hydroxylobel-7-ene
Synonyms CHEMBL124219; 10S-hydroxylobel-7-ene; SCHEMBL14178950; BDBM50080826; (S)-1-Phenyl-2-(1-methyl-6alpha-trans-styryl-2alpha-piperidinyl)ethanol
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): 0 Molecular Weight (mw) 321.5
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C22H27NO
IUPAC Name
(1S)-2-[(2S,6R)-1-methyl-6-[(E)-2-phenylethenyl]piperidin-2-yl]-1-phenylethanol
Canonical SMILES
CN1[C@@H](CCC[C@@H]1/C=C/C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O
InChI
InChI=1S/C22H27NO/c1-23-20(16-15-18-9-4-2-5-10-18)13-8-14-21(23)17-22(24)19-11-6-3-7-12-19/h2-7,9-12,15-16,20-22,24H,8,13-14,17H2,1H3/b16-15+/t20-,21+,22+/m1/s1
InChIKey
IKYXUFYHDWVXST-XIGZGLEXSA-N
Cross-matching ID
PubChem CID
10687251
TTD ID
D0T6XD

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]
Serotonin transporter (SERT) TT3ROYC SC6A4_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
Dopamine transporter (DAT) DTT SLC6A3 1.08E-03 -3.08 -1.99
Serotonin transporter (SERT) DTT SLC6A4 8.76E-01 7.18E-05 6.19E-04
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Des-keto lobeline analogs with increased potency and selectivity at dopamine and serotonin transporters. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5018-21.