General Information of the Compound
Compound ID
CP0560957
Compound Name
US9012443, 524
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Structure
Formula
C17H12ClN5O3S2
Molecular Weight
433.902
Canonical SMILES
COc1cc(Cl)ccc1-c1ncnc2cc(ccc12)S(=O)(=O)Nc1ncns1
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InChI
InChI=1S/C17H12ClN5O3S2/c1-26-15-6-10(18)2-4-13(15)16-12-5-3-11(7-14(12)19-8-20-16)28(24,25)23-17-21-9-22-27-17/h2-9H,1H3,(H,21,22,23)
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InChIKey
AFWKFAHNWARIHO-UHFFFAOYSA-N
Physicochemical Property
logP
3.6111
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
106.96
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
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: 86687770
ChEMBL ID
CHEMBL3687748
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 > 30000 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 = 100 nM
   TI
   LI
   LO
   TS