General Information of the Compound
Compound ID
CP0560468
Compound Name
5-chloro-4-[[(2S)-3-cyclobutyl-2-(methylamino)propyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
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Structure
Formula
C17H21ClF2N4O2S2
Molecular Weight
450.964
Canonical SMILES
CN[C@H](CNc1cc(F)c(cc1Cl)S(=O)(=O)Nc1ncc(F)s1)CC1CCC1
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InChI
InChI=1S/C17H21ClF2N4O2S2/c1-21-11(5-10-3-2-4-10)8-22-14-7-13(19)15(6-12(14)18)28(25,26)24-17-23-9-16(20)27-17/h6-7,9-11,21-22H,2-5,8H2,1H3,(H,23,24)/t11-/m0/s1
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InChIKey
BGFWJHJXRNZTFT-NSHDSACASA-N
Physicochemical Property
logP
4.0656
Rotatable Bonds
9
Heavy Atom Count
28
Polar Areas
83.12
Hydrogen Bond Donor Count
3
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: 130454800
ChEMBL ID
CHEMBL4778082
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: PT03581, Sodium channel protein type 8 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 34000 nM
   TI
   LI
   LO
   TS
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 = 1780 nM
   TI
   LI
   LO
   TS