Details of the Drug

General Information of Drug (ID: DMGMBCW)

Drug Name
ABT-594
Synonyms
Tebanicline; ABT-594; 198283-73-7; Tebanicline [INN]; UNII-9KX8NKV538; CHEMBL430497; ABT594; 9KX8NKV538; (R)-5-(2-Azetidnylmethoxy)-2-chloropyridine; 5-((2R)-Azetidinylmethoxy)-2-chloropyridine; Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (R)-; (R)-5-(azetidin-2-ylmethoxy)-2-chloropyridine; 5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine; Ebanicline; TEBENICILINE; AC1MIP4S; Tebanicline(ABT-594); SCHEMBL120178; GTPL3989; DTXSID90173555; MolPort-044-727-781; MKTAGSRKQIGEBH-SSDOTTSWSA-N; EX-A2483; BCP19181; ZINC3959783; BDBM50062641
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 198.65
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C9H11ClN2O
IUPAC Name
5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine
Canonical SMILES
C1CN[C@H]1COC2=CN=C(C=C2)Cl
InChI
InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
InChIKey
MKTAGSRKQIGEBH-SSDOTTSWSA-N
Cross-matching ID
PubChem CID
3075702
ChEBI ID
CHEMBL430497
CAS Number
198283-73-7
TTD ID
D04HYP
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Neuronal acetylcholine receptor alpha-4 (CHRNA4) TT4H1MQ ACHA4_HUMAN Agonist [1]
Neuronal acetylcholine receptor beta-2 (CHRNB2) TT5KPZR ACHB2_HUMAN Agonist [1]
Nicotinic acetylcholine receptor (nAChR) TTJSZTB NOUNIPROTAC Agonist [2]
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Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Neuronal acetylcholine receptor beta-2 (CHRNB2) DTT CHRNB2 7.10E-08 -0.15 -0.85
Neuronal acetylcholine receptor alpha-4 (CHRNA4) DTT CHRNA4 3.51E-10 -0.15 -0.61
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References

1 The nicotinic acetylcholine receptor agonist ABT-594 increases FGF-2 expression in various rat brain regions. Neuroreport. 1999 Dec 16;10(18):3909-13.
2 ABT-594 [(R)-5-(2-azetidinylmethoxy)-2-chloropyridine]: a novel, orally effective antinociceptive agent acting via neuronal nicotinic acetylcholine receptors: II. In vivo characterization. J Pharmacol Exp Ther. 1998 May;285(2):787-94.