Details of the Drug

General Information of Drug (ID: DMHOLB7)

Drug Name
A-85380
Synonyms
A-85380; A 85380; 161416-98-4; CHEMBL59986; (S)-3-(AZETIDIN-2-YLMETHOXY)PYRIDINE; AC1NSJQT; Pyridine, 3-[(2S)-2-azetidinylmethoxy]-; SCHEMBL676026; A-159470; GTPL5460; ZINC3805142; 3-(2(s)-azetidinylmethoxy)pyridine; BDBM50049750; AKOS030230435; NCGC00387223-01; 3-[(2S)-azetidin-2-ylmethoxy]pyridine; 3-[[(2S)-azetidin-2-yl]methoxy]pyridine; 3-((S)-1-Azetidin-2-ylmethoxy)-pyridine; Pyridine, 3-(2-azetidinylmethoxy)-, (S)-
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 164.2
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H12N2O
IUPAC Name
3-[[(2S)-azetidin-2-yl]methoxy]pyridine
Canonical SMILES
C1CN[C@@H]1COC2=CN=CC=C2
InChI
InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
InChIKey
XKFMBGWHHBCWCD-QMMMGPOBSA-N
Cross-matching ID
PubChem CID
5310969
ChEBI ID
CHEMBL59986
CAS Number
161416-98-4
TTD ID
D0Y6OE
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Nicotinic acetylcholine receptor (nAChR) TTJSZTB NOUNIPROTAC Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The therapeutic potential of nicotinic acetylcholine receptor agonists for pain control. Expert Opin Investig Drugs. 2001 Oct;10(10):1819-30.