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]
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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
CAS Number: 331765-50-5
TTD ID: D08YVT

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 Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.