General Information of the Compound
Compound ID
CP0245329
Compound Name
(2-Amino-3-methyl-phenyl)-{4-[4-(3-chloro-benzenesulfonyl)-benzyl]-[1,4']bipiperidinyl-1'-yl}-methanone
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Synonyms
(2-Amino-3-methyl-phenyl)-{4-[4-(3-chloro-benzenesulfonyl)-benzyl]-[1,4'']bipiperidinyl-1''-yl}-methanone
(2-Amino-3-methylphenyl)(4-((4-((3-chlorophenyl)sulfonyl)phenyl)methyl)(1,4'-bipiperidin)-1'-yl)methanone
61GSP3D46U
BDBM50111346
CHEMBL12098
L001654
Methanone, (2-amino-3-methylphenyl)(4-((4-((3-chlorophenyl)sulfonyl)phenyl)methyl
Piperidine, 1-(1-(3-methyl-2-aminophenyl)carbonylpiperidin-4-yl)-4-((3-chlorophenypsulphonylphenyl-4)methyl-)
SCH-211803
SCHEMBL12124213
Sch211803
UNII-61GSP3D46U
ZINC3994912
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Structure
Formula
C31H36ClN3O3S
Molecular Weight
566.167
Canonical SMILES
Cc1cccc(C(=O)N2CCC(CC2)N2CCC(Cc3ccc(cc3)S(=O)(=O)c3cccc(Cl)c3)CC2)c1N
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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
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InChIKey
VMJKUCKTXMESQR-UHFFFAOYSA-N
Physicochemical Property
logP
5.62272
Rotatable Bonds
6
Heavy Atom Count
39
Polar Areas
83.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
39

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9894173
SID: 14861955
ChEMBL ID
CHEMBL12098
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01198, Muscarinic acetylcholine receptor M2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.89 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.89 nM
Clinical Information about the Compound
Drug 1 ( SCH-211803 )
Drug Name SCH-211803
Indication
Parkinson disease
Discontinued in Phase 1
Target(s)
Muscarinic acetylcholine receptor M2 (CHRM2)
 Target Info 
Inhibitor