Details of the Drug

General Information of Drug (ID: DMOSDAN)

Drug Name
4-(2-pyrrolidin-1-yl-pentanoyl)benzonitrile
Synonyms CHEMBL202518; 4-(2-pyrrolidin-1-yl-pentanoyl)benzonitrile; SCHEMBL4932714
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) 256.339
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H20N2O
IUPAC Name
4-(2-pyrrolidin-1-ylpentanoyl)benzonitrile
Canonical SMILES
CCCC(C(=O)C1=CC=C(C=C1)C#N)N2CCCC2
InChI
InChI=1S/C16H20N2O/c1-2-5-15(18-10-3-4-11-18)16(19)14-8-6-13(12-17)7-9-14/h6-9,15H,2-5,10-11H2,1H3
InChIKey
AQQRGNNYEPRIIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11550626
TTD ID
D0D3QE

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

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 1-(4-Methylphenyl)-2-pyrrolidin-1-yl-pentan-1-one (Pyrovalerone) analogues: a promising class of monoamine uptake inhibitors. J Med Chem. 2006 Feb 23;49(4):1420-32.