Details of the Drug

General Information of Drug (ID: DM92E0W)

Drug Name
SCH-211803
Synonyms
SCH-211803; UNII-61GSP3D46U; CHEMBL12098; 61GSP3D46U; Sch211803; SCHEMBL12124213; ZINC3994912; BDBM50111346; L001654; (2-Amino-3-methylphenyl)(4-((4-((3-chlorophenyl)sulfonyl)phenyl)methyl)(1,4'-bipiperidin)-1'-yl)methanone; Piperidine, 1-(1-(3-methyl-2-aminophenyl)carbonylpiperidin-4-yl)-4-((3-chlorophenypsulphonylphenyl-4)methyl-); (2-Amino-3-methyl-phenyl)-{4-[4-(3-chloro-benzenesulfonyl)-benzyl]-[1,4'']bipiperidinyl-1''-yl}-methanone; Methanone, (2-amino-3-methylphenyl)(4-((4-((3-chlorophenyl)sulfonyl)phenyl)methyl
Indication
Disease Entry ICD 11 Status REF
Parkinson disease 8A00.0 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 566.2
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H36ClN3O3S
IUPAC Name
(2-amino-3-methylphenyl)-[4-[4-[[4-(3-chlorophenyl)sulfonylphenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
Canonical SMILES
CC1=C(C(=CC=C1)C(=O)N2CCC(CC2)N3CCC(CC3)CC4=CC=C(C=C4)S(=O)(=O)C5=CC(=CC=C5)Cl)N
InChI
InChI=1S/C31H36ClN3O3S/c1-22-4-2-7-29(30(22)33)31(36)35-18-14-26(15-19-35)34-16-12-24(13-17-34)20-23-8-10-27(11-9-23)39(37,38)28-6-3-5-25(32)21-28/h2-11,21,24,26H,12-20,33H2,1H3
InChIKey
VMJKUCKTXMESQR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9894173
ChEBI ID
CHEMBL12098
CAS Number
331765-50-5
TTD ID
D08YVT
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Muscarinic acetylcholine receptor M2 (CHRM2) TTYEG6Q ACM2_HUMAN Inhibitor [2]
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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 M2 (CHRM2) DTT CHRM2 4.61E-07 -0.59 -0.73
Molecular Expression Atlas (MEA) 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 800015639)
2 Improving the oral efficacy of CNS drug candidates: discovery of highly orally efficacious piperidinyl piperidine M2 muscarinic receptor antagonists. J Med Chem. 2002 Dec 5;45(25):5415-8.