Details of the Drug

General Information of Drug (ID: DMGCYPE)

Drug Name
Sch-57790
Synonyms SCH-57790; CHEMBL73341; SCH57790; GTPL350; SCHEMBL194921; SCH 57790; BDBM50092317; 2-(4-cyclohexylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)sulfinylphenyl]acetonitrile; L018294
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 437.6
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H31N3O2S
IUPAC Name
2-(4-cyclohexylpiperazin-1-yl)-2-[4-(4-methoxyphenyl)sulfinylphenyl]acetonitrile
Canonical SMILES
COC1=CC=C(C=C1)S(=O)C2=CC=C(C=C2)C(C#N)N3CCN(CC3)C4CCCCC4
InChI
InChI=1S/C25H31N3O2S/c1-30-22-9-13-24(14-10-22)31(29)23-11-7-20(8-12-23)25(19-26)28-17-15-27(16-18-28)21-5-3-2-4-6-21/h7-14,21,25H,2-6,15-18H2,1H3
InChIKey
BFELQLHLUNQIHL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9867750
TTD ID
D07IZF

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 Antagonist [2]
Molecular Interaction Atlas (MIA) 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
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 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: 350).
2 SCH 57790: a novel M2 receptor selective antagonist. Life Sci. 1999;64(6-7):535-9.