General Information of the Compound
Compound ID
CP0497698
Compound Name
(S)-1-[4-(Benzothiazol-2-yl-methyl-amino)-piperidin-1-yl]-3-(3,4-difluoro-phenoxy)-propan-2-ol
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Synonyms
(+)-(S)-4-(2-Benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-1-piperidineethanol
(2S)-1-[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]-3-(3,4-difluorophenoxy)propan-2-ol
1-Piperidineethanol, 4-(2-benzothiazolylmethylamino)-alpha-((3,4-difluorophenoxy)methyl)-, (S)-
144665-07-6
AC1Q4ONU
C22H25F2N3O2S
CHEMBL281724
LUBELUZOLE
Lubeluzol
Lubeluzole
Lubeluzole (USAN/INN)
Lubeluzole [USAN:B
Lubeluzole [USAN:INN:BAN]
Prosynap
Prosynap (TN)
R 87926
R-87926
R-91154
SCHEMBL159725
UNII-V2SIB71583
V2SIB71583
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Structure
Formula
C22H25F2N3O2S
Molecular Weight
433.524
Canonical SMILES
CN(C1CCN(C[C@H](O)COc2ccc(F)c(F)c2)CC1)c1nc2ccccc2s1
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InChI
InChI=1S/C22H25F2N3O2S/c1-26(22-25-20-4-2-3-5-21(20)30-22)15-8-10-27(11-9-15)13-16(28)14-29-17-6-7-18(23)19(24)12-17/h2-7,12,15-16,28H,8-11,13-14H2,1H3/t16-/m0/s1
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InChIKey
OZFSWVOEXHGDES-INIZCTEOSA-N
CAS
144665-07-6
Physicochemical Property
logP
3.915
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
48.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 65998
SID: 14905532
ChEMBL ID
CHEMBL281724
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: PT04059, Sodium channel protein type 2 subunit alpha
 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
IC50 = 260 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LUBELUZOLE )
Drug Name LUBELUZOLE
Indication
Neurological disorder
Discontinued in Preregistration
Target(s)
Voltage-gated sodium channel alpha Nav1.5 (SCN5A)
 Target Info 
Inhibitor