Details of the Drug

General Information of Drug (ID: DMXG5WU)

Drug Name
Xanomeline tartrate
Synonyms
Memcor; Xanomeline tartrate [USAN]; LY 246708 tartrate; Xanomeline tartrate (USAN); Pyridine, 3-(4-(hexyloxy0-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methyl-, (2R,3R)-2,3-dihydroxybutanedioate (1:1); Pyridine, 3-(4-(hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methyl-, (R-(R*,R*))-2,3-dihydroxybutanedioate (1:1); 3-(4-(Hexyloxy)-1,2,5-thiadiazol-3-yl)-1,2,5,6-tetrahydro-1-methylpyridine L-(+)-tartrate (1:1); 3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 431.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 11
Chemical Identifiers
Formula
C18H29N3O7S
IUPAC Name
(2R,3R)-2,3-dihydroxybutanedioic acid;3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole
Canonical SMILES
CCCCCCOC1=NSN=C1C2=CCCN(C2)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C14H23N3OS.C4H6O6/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12;5-1(3(7)8)2(6)4(9)10/h8H,3-7,9-11H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey
SJSVWTMVMBGIHQ-LREBCSMRSA-N
Cross-matching ID
PubChem CID
71456
CAS Number
152854-19-8
TTD ID
D07QAK
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Muscarinic acetylcholine receptor M1 (CHRM1) DTT CHRM1 5.59E-01 0.19 0.41
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 The M1/M4 preferring agonist xanomeline is analgesic in rodent models of chronic inflammatory and neuropathic pain via central site of action. Pain. 2011 Dec;152(12):2852-60.
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.