General Information of the Compound
Compound ID
CP0573303
Compound Name
US9012443, 33
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Structure
Formula
C19H14ClN3O2S2
Molecular Weight
415.927
Canonical SMILES
Cc1cc(Cl)ccc1-c1cccc2cc(ccc12)S(=O)(=O)Nc1ncns1
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InChI
InChI=1S/C19H14ClN3O2S2/c1-12-9-14(20)5-7-16(12)18-4-2-3-13-10-15(6-8-17(13)18)27(24,25)23-19-21-11-22-26-19/h2-11H,1H3,(H,21,22,23)
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InChIKey
UDKBNVUPZAZNQZ-UHFFFAOYSA-N
Physicochemical Property
logP
5.12092
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
71.95
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 89614355
ChEMBL ID
CHEMBL3682644
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 = 9580 nM
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