Details of the Drug

General Information of Drug (ID: DMGQC2F)

• Drug Name: 2-(2-(pyrrolidin-1-yl)ethyl)pyridine
• Synonyms: 2-(2-Pyrrolidinoethyl)Pyridine; 6311-90-6; CHEMBL270595; 2-[2-(Pyrrolidin-1-yl)ethyl]pyridine; N-(2-(2-pyridyl)ethyl)pyrrolidine; NSC42644; 2-[2-(1-Pyrrolidinyl)ethyl]pyridine; AC1Q4VNT; AC1L60PK; AC1Q28PR; SCHEMBL868571; 2-(2-Pyrrolizinoethyl)pyridine; CTK5B7636; DTXSID60285694; OXEFHEYEQUISKC-UHFFFAOYSA-N; ZINC393798; NSC-42644; 2-(2-pyrrolidin-1-ylethyl)pyridine; BDBM50372289; AKOS006243249; MCULE-8128571557; 2-(2-Pyrrolidin-1-yl-ethyl)-pyridine; Pyridine,2-[2-(1-pyrrolidinyl)ethyl]-; 2-[2-(1-Pyrrolidinyl)ethyl]pyridine #

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); 1.3
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C11H16N2
  IUPAC Name: 2-(2-pyrrolidin-1-ylethyl)pyridine
  Canonical SMILES: C1CCN(C1)CCC2=CC=CC=N2
  InChI: InChI=1S/C11H16N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-2,5,7H,3-4,6,8-10H2
  InChIKey: OXEFHEYEQUISKC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 238317
  CAS Number: 6311-90-6
  TTD ID: D02BXA

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.