General Information of the Compound
Compound ID
CP0556178
Compound Name
5-chloro-2-fluoro-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
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Structure
Formula
C18H22ClFN4O2S2
Molecular Weight
444.985
Canonical SMILES
Fc1cc(NCCC23CCCN2CCC3)c(Cl)cc1S(=O)(=O)Nc1nccs1
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InChI
InChI=1S/C18H22ClFN4O2S2/c19-13-11-16(28(25,26)23-17-22-7-10-27-17)14(20)12-15(13)21-6-5-18-3-1-8-24(18)9-2-4-18/h7,10-12,21H,1-6,8-9H2,(H,22,23)
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InChIKey
BCJSACZNOMLHOD-UHFFFAOYSA-N
Physicochemical Property
logP
4.1668
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
74.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 137654527
ChEMBL ID
CHEMBL4094846
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: PT01105, Sodium channel protein type 5 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 24200 nM
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   LI
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Protein ID: PT01000, Sodium channel protein type 9 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 129 nM
   TI
   LI
   LO
   TS