Details of the Drug

General Information of Drug (ID: DMHWD2C)

• Drug Name: 4-(2-(pyrrolidin-1-yl)ethyl)pyridine
• Synonyms: 67580-65-8; 4-[2-(pyrrolidin-1-yl)ethyl]pyridine; 4-(2-Tetrahydro-1H-pyrrol-1-ylethyl)pyridine; 4-(2-pyrrolidin-1-ylethyl)pyridine; MLS000737070; CHEMBL405070; 4-(2-(pyrrolidin-1-yl)ethyl)pyridine; 4-(2-pyrrolidin-1-yl-ethyl)-pyridine; NSC42776; AC1Q4WU8; AC1Q28PY; AC1L60Z5; SCHEMBL3993201; 4-(2-pyrrolidinylethyl)pyridine; CTK2F7988; DTXSID30285782; MolPort-000-145-638; ZINC163336; HMS2752A23; SBB089201; BDBM50372345; STL324986; NSC-42776; AKOS006227946; VP14627; MCULE-2911571696; 4-(2-PYRROLIDINOETHYL)PYRIDINE; SMR000038089

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); 176.26
  Logarithm of the Partition Coefficient (xlogp); 1.6
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C11H16N2
  IUPAC Name: 4-(2-pyrrolidin-1-ylethyl)pyridine
  Canonical SMILES: C1CCN(C1)CCC2=CC=NC=C2
  InChI: InChI=1S/C11H16N2/c1-2-9-13(8-1)10-5-11-3-6-12-7-4-11/h3-4,6-7H,1-2,5,8-10H2
  InChIKey: GNJYGFKCUMGKOY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 238432
  CAS Number: 67580-65-8
  TTD ID: D0B6CA

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.