Details of the Drug

General Information of Drug (ID: DMAW78K)

• Drug Name: 1-(4-methoxyphenethyl)pyrrolidine
• Synonyms: CHEMBL272307; 1-(4-methoxyphenethyl)pyrrolidine

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); 205.3
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C13H19NO
  IUPAC Name: 1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
  Canonical SMILES: COC1=CC=C(C=C1)CCN2CCCC2
  InChI: InChI=1S/C13H19NO/c1-15-13-6-4-12(5-7-13)8-11-14-9-2-3-10-14/h4-7H,2-3,8-11H2,1H3
  InChIKey: JMIPWGFKCQDIBK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 17805318
  TTD ID: D0W2HJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_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
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

References

• [1] In vitro SAR of pyrrolidine-containing histamine H3 receptor antagonists: trends across multiple chemical series. Bioorg Med Chem Lett. 2008 Jan 1;18(1):355-9.