General Information of the Compound
Compound ID
CP0077311
Compound Name
1-(3-(4-(5-chloro-2-oxo-2,3-dihydrobenzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2(3H)-one
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Synonyms
4-(5-Chloro-2-oxo-1-benzimidazolinyl)-1-[3-(2-oxobenzimidazolinyl)propyl]piperidine
5-Chloro-1-(1-(3-(2-oxo-1-benzimidazolinyl)propyl)-4-piperidyl)-2-benzimidazolinone
5-Chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
5-Chloro-1-[1-[3-(2-oxo-1-benzimidazolinyl)propyl]-4-piperidyl]-2-benzimidazolinone
5-chloro-1-(1-(3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl)-4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one
5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one
6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
Costi (TN)
D-122
Domperidon
Domperidona
Domperidona [INN-Spanish]
Domperidone
Domperidone (JAN/USAN/INN)
Domperidone [USAN:BAN:INN:JAN]
Domperidonum
Domperidonum [INN-Latin]
HS-0067
KW 5338
KW-5338
Motilium
Motilium (TN)
Motillium (TN)
Motinorm (TN)
NCI299589
Nauzelin
R 33,812
R-33,812
R-33812
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Structure
Formula
C22H24ClN5O2
Molecular Weight
425.92
Canonical SMILES
Clc1ccc2n(C3CCN(CCCn4c5ccccc5[nH]c4=O)CC3)c(=O)[nH]c2c1
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InChI
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
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InChIKey
FGXWKSZFVQUSTL-UHFFFAOYSA-N
CAS
57808-66-9
Physicochemical Property
logP
3.3532
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
78.82
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 3151
SID: 12013334
ChEMBL ID
CHEMBL219916
DrugBank ID
DB01184
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: PT00957, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  2
1
Ki = 0.52 nM
   TI
   LI
   LO
   TS
2
Ki = 0.57 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.2 nM
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 3.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01366, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  2
1
Ki = 11.7 nM
   TI
   LI
   LO
   TS
2
Ki = 14.4 nM
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 112.2 nM
   TI
   LI
   LO
   TS
Protein ID: PT05367, Multidrug and toxin extrusion protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2300 nM
   TI
   LI
   LO
   TS
Protein ID: PT05330, Multidrug and toxin extrusion protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 14800 nM
   TI
   LI
   LO
   TS
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 57.54 nM
   TI
   LI
   LO
   TS
2
IC50 = 162 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 162.18 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 162.18 nM
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast] Mus musculus (Mouse)  1
1
Potency = 16481.6 nM
   TI
   LI
   LO
   TS
Protein ID: PT04591, Solute carrier family 22 member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 7900 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Domperidone )
Drug Name Domperidone
Company Janssen Pharmaceutica
Indication
Gastrointestinal disease
Approved
Target(s)
Dopamine D2 receptor (D2R)
Antagonist