Details of the Drug

General Information of Drug (ID: DMT43AI)

• Drug Name: SIB-1508Y
• Synonyms: CHEMBL111580; 3-ethynyl-5-(1-methylpyrrolidin-2-yl)pyridine; 179120-51-5; 5-Ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine; 5-Ethynyl Nicotine; 179120-92-4; 3-ethynyl-5-(1-methyl-2-pyrrolidinyl)pyridine; AC1L326X; SCHEMBL1155706; BDBM86544; NUPUDYKEEJNZRG-UHFFFAOYSA-N; CHEBI:125396; NSC_6442277; CAS_192231-16-6; 3-ethynyl-5-(1-methylpyrrolidin-2-yl)-pyridine; 3-(1-Methylpyrrolidine-2-yl)-5-ethynylpyridine; A812432

Indication

Disease Entry	ICD 11	Status	REF
Parkinson disease	8A00.0	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 186.25
  Logarithm of the Partition Coefficient (xlogp); 1.4
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C12H14N2
  IUPAC Name: 3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine
  Canonical SMILES: CN1CCC[C@H]1C2=CN=CC(=C2)C#C
  InChI: InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3/t12-/m0/s1
  InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
• Cross-matching ID:
  PubChem CID: 3036156
  CAS Number: 179120-92-4
  TTD ID: D0Y9HH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-4/beta-2 (CHRNA4/B2)	TTL1ATN	ACHA4_HUMAN ; ACHB2_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Parkinson disease
• ICD Disease Classification: 8A00.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Neuronal acetylcholine receptor alpha-4/beta-2 (CHRNA4/B2)	DTT	CHRNA4-CHRNB2	3.51E-10	-0.15	-0.61

References

• [1] Pharmacological characterization of (S)-(2)-5-ethynyl-3-(1-methyl-2-pyrrolidinyl)pyridine HCl (SIB-1508Y, Altinicline), a novel nicotinic acetylcholine receptor agonist. Brain Res. 2008 Oct 9;1234:16-24.
• [2] Nicotinic Receptors in Neurodegeneration