General Information of the Compound
Compound ID
CP0876929
Compound Name
SID56463612
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Synonyms
4-(Diphenylmethylene)-1,1-dimethylpiperidinium methyl sulfate
4-(Diphenylmethylene)-1,1-dimethylpiperidinium methylsulfate
4-(diphenylmethylidene)-1,1-dimethylpiperidinium methyl sulfate
4-benzhydrylidene-1,1-dimethylpiperidin-1-ium
Ban-Guard (Veterinary)
Ban-guard
Demotil
Diphemanil
Diphemanil Methylsulfate
Diphemanil methosulfate
Diphemanil methyl sulfate
Diphemanil methylsulfate [INN:BAN]
Diphemanil methylsulphate
Diphemanil metilsulfate
Diphemanil metilsulfate (INN)
Diphemanili metilsulfas
Diphemanili metilsulfas [INN-Latin]
Diphemanilum
Diphenatil
Diphenmanil methyl sulfate
Diphenmanil methylsulfate
Diphenmethanil
Diphenmethanil methyl sulfate
Diphenmethanil methylsulfate
Metilsulfate de diphemanil
Metilsulfate de diphemanil [INN-French]
Metilsulfato de difemanilo
Metilsulfato de difemanilo [INN-Spanish]
N,N-Dimethyl-4-piperidylidene-1,1-diphenylmethane methylsulfate
Nivelon
Nivelona
P-(alpha-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate
P-(alpha.-Phenylbenzylidene)-1,1-dimethylpiperidinium methyl sulfate
Piperidinium, 4-(diphenylmethylene)-1,1-dimethyl-, methyl sulfate
Prantal
Prantal (TN)
Prantal methylsulfate
Prantil
Prentol
Talpran
Vagophemanil
Vagophemanil methyl sulfate
Variton
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Structure
Formula
C21H27NO4S
Molecular Weight
389.517
Canonical SMILES
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
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InChI
InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
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InChIKey
BREMLQBSKCSNNH-UHFFFAOYSA-M
CAS
62-97-5
Physicochemical Property
logP
3.4517
Rotatable Bonds
3
Heavy Atom Count
27
Polar Areas
66.43
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 6126
SID: 16847550
ChEMBL ID
CHEMBL1200880
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 326.4 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Diphemanil Methylsulfate )
Drug Name Diphemanil Methylsulfate
Indication
Peptic ulcer
Approved
Target(s)
Muscarinic acetylcholine receptor M1 (CHRM1)
Modulator