Details of the Drug

General Information of Drug (ID: DMPLEC0)

Drug Name
1-(4-bromophenyl)-2-pyrrolidin-1-yl-pentan-1-one
Synonyms
CHEMBL202420; 1-(4-bromophenyl)-2-pyrrolidin-1-yl-pentan-1-one; 4-Bromo-alpha-pvp; SCHEMBL4937387; BDBM50182578; 4'-Bromo-alpha-pyrrolidinopentiophenone; 2-(Pyrrolidin-1-yl)-1-(4-bromophenyl)pentan-1-one; 1-Pentanone, 1-(4-bromophenyl)-2-(1-pyrrolidinyl)-; 1-(4-bromophenyl)-2-(pyrrolidin-1-yl)pentan-1-one
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) 310.23
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H20BrNO
IUPAC Name
1-(4-bromophenyl)-2-pyrrolidin-1-ylpentan-1-one
Canonical SMILES
CCCC(C(=O)C1=CC=C(C=C1)Br)N2CCCC2
InChI
InChI=1S/C15H20BrNO/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3
InChIKey
RAHKQMUBMIJUFG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11220599
ChEBI ID
CHEMBL202420
CAS Number
850352-59-9
TTD ID
D0I9KV
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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.