Details of the Drug

General Information of Drug (ID: DMA93D8)

Drug Name

AC-260584

Synonyms

UNII-M4PN46N313; AC260584; AC-260584; CHEMBL2022960; M4PN46N313; 560083-42-3; 4-(3-(4-Butylpiperidin-1-yl)propyl)-7-fluoro-4H-benzo(1,4)oxazin-3-one; 4-[3-(4-Butylpiperidin-1-yl)propyl]-7-fluoro-4H-benzo[1,4]oxazin-3-one; BWAKMLKESHKOHK-UHFFFAOYSA-N; GTPL334; SCHEMBL4069821; BDBM50382122; ZINC34033125; CS-6425; 2H-1,4-Benzoxazin-3(4H)-one, 4-(3-(4-butyl-1-piperidinyl)propyl)-7-fluoro-; AC 260584; HY-100336; 4-[3-(4-butylpiperidin-1-yl)propyl]-7-fluoro-1,4-benzoxazin-3-one

Indication

Disease Entry	ICD 11	Status	REF
Schizophrenia	6A20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

348.5

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H29FN2O2
IUPAC Name: 4-[3-(4-butylpiperidin-1-yl)propyl]-7-fluoro-1,4-benzoxazin-3-one
Canonical SMILES: CCCCC1CCN(CC1)CCCN2C(=O)COC3=C2C=CC(=C3)F
InChI: InChI=1S/C20H29FN2O2/c1-2-3-5-16-8-12-22(13-9-16)10-4-11-23-18-7-6-17(21)14-19(18)25-15-20(23)24/h6-7,14,16H,2-5,8-13,15H2,1H3
InChIKey: BWAKMLKESHKOHK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9928284
CAS Number: 560083-42-3
TTD ID: D0J8UV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Muscarinic acetylcholine receptor M1 (CHRM1)	TTZ9SOR	ACM1_HUMAN	Agonist	[2]

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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

Schizophrenia

ICD Disease Classification

6A20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Muscarinic acetylcholine receptor M1 (CHRM1)	DTT	CHRM1	5.59E-01	0.19	0.41

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 334).
2	Pharmacological comparison of muscarinic ligands: historical versus more recent muscarinic M1-preferring receptor agonists. Eur J Pharmacol. 2009 Mar 1;605(1-3):53-6.