Details of the Drug

General Information of Drug (ID: DMV48S2)

Drug Name
PYROVALERONE
Synonyms
Centroton; Thymergix; PYROVALERONE HYDROCHLORIDE; Pyrovalerone HCl; Sp 1059; Pyrovalerone hydrochloride [USAN]; EINECS 214-556-9; F 1983; 1147-62-2; 4'-Methyl-2-(1-pyrrolidinyl)valerophenone hydrochloride; 1-(p-Methylphenyl)-2-pyrrolidyl-1-pentanone hydrochloride; DEA No. 1485; 1-p-Tolyl-1-oxo-2-pyrrolidino-n-pentane hydrochloride; Valerophenone, 4'-methyl-2-(1-pyrrolidinyl)-, hydrochloride; 1-Pentanone, 1-(4-methylphenyl)-2-(1-pyrrolidinyl)-, hydrochloride; Pyrovalerone hydrochloride (USAN); AC1L23PD; SCHEMBL121638
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) 245.36
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H23NO
IUPAC Name
1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one
Canonical SMILES
CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2
InChI
InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
InChIKey
SWUVZKWCOBGPTH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
14373
ChEBI ID
CHEMBL201960
CAS Number
3563-49-3
TTD ID
D02ICX
VARIDT ID
DR00965
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [2]
Serotonin transporter (SERT) TT3ROYC SC6A4_HUMAN Inhibitor [2]
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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 A novel photoaffinity ligand for the dopamine transporter based on pyrovalerone. Bioorg Med Chem. 2009 Jun 1;17(11):3770-4.
2 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.