General Information of the Compound
Compound ID
CP0217150
Compound Name
IDALOPIRDINE
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Synonyms
1H-Indole-3-ethanamine, 6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]-
1H-Indole-3-ethanamine,6-fluoro-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]-
2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
467459-31-0
59WCJ0YNWM
C20H19F5N2O
CHEMBL3286580
EX-A844
GTPL8689
Idalopirdine
Idalopirdine (USAN/INN)
Idalopirdine [USAN:INN]
Idalopirdine(Lu-AE-58054)
Idlopirdine
LU AE 58054
LU AE58054
LU-AE58054
Lu AE58054
Lu AE58054;Idalopirdine
SCHEMBL762762
UNII-59WCJ0YNWM
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Structure
Formula
C20H19F5N2O
Molecular Weight
398.375
Canonical SMILES
FC(F)C(F)(F)COc1cccc(CNCCc2c[nH]c3cc(F)ccc23)c1
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InChI
InChI=1S/C20H19F5N2O/c21-15-4-5-17-14(11-27-18(17)9-15)6-7-26-10-13-2-1-3-16(8-13)28-12-20(24,25)19(22)23/h1-5,8-9,11,19,26-27H,6-7,10,12H2
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InChIKey
YBAWYTYNMZWMMJ-UHFFFAOYSA-N
CAS
467459-31-0
Physicochemical Property
logP
4.9185
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
37.05
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 21071390
SID: 99346553
ChEMBL ID
CHEMBL3286580
DrugBank ID
DB11957
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3936 nM
   TI
   LI
   LO
   TS
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 791 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.83 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3.54 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.83 nM
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 8635 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1215 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LU AE58054 )
Drug Name LU AE58054
Company Lundbeck
Indication
Schizophrenia
Phase 3
Target(s)
5-HT 6 receptor (HTR6)
Enhancer