General Information of the Compound
Compound ID
CP0043344
Compound Name
methyl 4-[[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
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Synonyms
1-Piperidinecarboxylic acid, 4-((4-((((2-(1-methylethyl)-1H-benzimidazol-7-yl)carbonyl)amino)methyl)-1-piperidinyl)methyl)-, methyl ester
35F0Y2W16Q
916075-84-8
BDBM50436989
CHEMBL2402904
DB12725
GTPL8426
SB17471
SCHEMBL390795
TD-8954
UNII-35F0Y2W16Q
compound 18 [PMID 23756062]
methyl 4-[[4-[[(2-propan-2-yl1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
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Structure
Formula
C25H37N5O3
Molecular Weight
455.603
Canonical SMILES
COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4nc([nH]c34)C(C)C)CC2)CC1
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InChI
InChI=1S/C25H37N5O3/c1-17(2)23-27-21-6-4-5-20(22(21)28-23)24(31)26-15-18-7-11-29(12-8-18)16-19-9-13-30(14-10-19)25(32)33-3/h4-6,17-19H,7-16H2,1-3H3,(H,26,31)(H,27,28)
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InChIKey
MZOITCJKGUIQEI-UHFFFAOYSA-N
CAS
916075-84-8
Physicochemical Property
logP
3.6065
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
90.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 11961293
SID: 17419605
ChEMBL ID
CHEMBL2402904
DrugBank ID
DB12725
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: PT01307, 5-hydroxytryptamine receptor 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 1.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.3981 nM
Clinical Information about the Compound
Drug 1 ( TD-8954 )
Drug Name TD-8954
Company Theravance
Indication
Gastrointestinal disease
Phase 2
Alzheimer disease
Phase 1/2
Target(s)
5-HT 4 receptor (HTR4)
 Target Info 
Modulator