General Information of Drug (ID: DM32PJ5)

Drug Name
(S)-6-(pyrrolidin-3-ylmethoxy)-2-naphthonitrile
Synonyms CHEMBL469551; (S)-6-(pyrrolidin-3-ylmethoxy)-2-naphthonitrile
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) 252.31
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H16N2O
IUPAC Name
6-[[(3S)-pyrrolidin-3-yl]methoxy]naphthalene-2-carbonitrile
Canonical SMILES
C1CNC[C@H]1COC2=CC3=C(C=C2)C=C(C=C3)C#N
InChI
InChI=1S/C16H16N2O/c17-9-12-1-2-15-8-16(4-3-14(15)7-12)19-11-13-5-6-18-10-13/h1-4,7-8,13,18H,5-6,10-11H2/t13-/m0/s1
InChIKey
PYEILVKGQDUINV-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
44592198
TTD ID
D0KD9M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Norepinephrine transporter (NET) TTAWNKZ SC6A2_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
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 Design and optimization of selective serotonin re-uptake inhibitors with high synthetic accessibility. Part 1. Bioorg Med Chem Lett. 2009 Apr 15;19(8):2329-32.