Details of the Drug

General Information of Drug (ID: DMU04ZQ)

Drug Name
1-naphthalen-2-yl-2-pyrrolidin-1-yl-pentan-1-one
Synonyms
naphyrone; 1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one; 850352-11-3; 850352-53-3; Naphyrone (O-2482); CHEMBL204759; naphthylpyrovalerone; beta-Naphyrone; O-2482; 1-naphthalen-2-yl-2-pyrrolidin-1-yl-pentan-1-one; SCHEMBL4939526; DEA No. 1258; CTK8C0838; ACT06821; BDBM50182546; ANW-65341; AKOS015898953; KB-215797; AX8234386; AB1004335; TC-154086; I14-12001; 1-Pentanone, 1-(2-naphthalenyl)-2-(1-pyrrolidinyl)-; 850352-53-3,850352-11-3(HCl); 1-(1-(naphthalen-2-yl)-1-oxopentan-2-yl)pyrrolidinium chloride
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) 281.4
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H23NO
IUPAC Name
1-naphthalen-2-yl-2-pyrrolidin-1-ylpentan-1-one
Canonical SMILES
CCCC(C(=O)C1=CC2=CC=CC=C2C=C1)N3CCCC3
InChI
InChI=1S/C19H23NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h3-4,8-11,14,18H,2,5-7,12-13H2,1H3
InChIKey
DTNUPBSOODGRKW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11243002
ChEBI ID
CHEMBL204759
CAS Number
850352-53-3
TTD ID
D0X8LG
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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]
Norepinephrine transporter (NET) TTAWNKZ SC6A2_HUMAN Inhibitor [1]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [1]
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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 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.