Details of the Drug

General Information of Drug (ID: DMNP72I)

Drug Name

ABT-418

Synonyms

Abt-418; Abt 418; 147402-53-7; 3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole; CHEMBL274525; (S)-3-Methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole; (S)-3-methyl-5-(1-methylpyrrolidin-2-yl)isoxazole; C9H14N2O; Isoxazole, 3-methyl-5-((2S)-1-methyl-2-pyrrolidinyl)-; Isoxazole, 3-methyl-5-(1-methyl-2-pyrrolidinyl)-, (S)-; Isoxazole, 3-methyl-5-[(2S)-1-methyl-2-pyrrolidinyl]-; 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole; AC1L3OPH; SCHEMBL194161; DTXSID10163711; ILLGYRJAYAAAEW-QMMMGPOBSA-N; ZINC3786099; BDBM50035398

Indication

Disease Entry	ICD 11	Status	REF
Alzheimer disease	8A20	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

166.22

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C9H14N2O
IUPAC Name: 3-methyl-5-[(2S)-1-methylpyrrolidin-2-yl]-1,2-oxazole
Canonical SMILES: CC1=NOC(=C1)[C@@H]2CCCN2C
InChI: InChI=1S/C9H14N2O/c1-7-6-9(12-10-7)8-4-3-5-11(8)2/h6,8H,3-5H2,1-2H3/t8-/m0/s1
InChIKey: ILLGYRJAYAAAEW-QMMMGPOBSA-N

Cross-matching ID

PubChem CID: 119380
CAS Number: 147402-53-7
TTD ID: D09ADT

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	[2]
Neuronal acetylcholine receptor beta-2 (CHRNB2)	TT5KPZR	ACHB2_HUMAN	Agonist	[3]
Nicotinic acetylcholine receptor (nAChR)	TTJSZTB	NOUNIPROTAC	Agonist	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Alzheimer disease

ICD Disease Classification

8A20

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004036)
2	(S)-3-methyl-5-(1-methyl-2-pyrrolidinyl)isoxazole (ABT 418): a novel cholinergic ligand with cognition-enhancing and anxiolytic activities: II. In vivo characterization. J Pharmacol Exp Ther. 1994 Jul;270(1):319-28.
3	Nicotine, brain nicotinic receptors, and neuropsychiatric disorders. Arch Med Res. 2000 Mar-Apr;31(2):131-44.
4	Enhancement of sustained attention performance by the nicotinic acetylcholine receptor agonist ABT-418 in intact but not basal forebrain-lesioned rats. Psychopharmacology (Berl). 1999 May;144(2):175-82.