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
• #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
  CAS Number: 850352-59-9
  TTD ID: D0I9KV

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]

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

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.