Details of the Drug

General Information of Drug (ID: DMKITY6)

• Drug Name: 1-(2-m-tolyl-ethyl)-pyrrolidine
• Synonyms: CHEMBL257919; SCHEMBL14426311

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); 189.3
  Logarithm of the Partition Coefficient (xlogp); 3.1
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C13H19N
  IUPAC Name: 1-[2-(3-methylphenyl)ethyl]pyrrolidine
  Canonical SMILES: CC1=CC(=CC=C1)CCN2CCCC2
  InChI: InChI=1S/C13H19N/c1-12-5-4-6-13(11-12)7-10-14-8-2-3-9-14/h4-6,11H,2-3,7-10H2,1H3
  InChIKey: AXQOVIUHTPHFNE-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44456174
  TTD ID: D0D9JL

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.