General Information of the Compound
Compound ID
CP0385162
Compound Name
US9079902, 34
    Show/Hide
Structure
Formula
C18H13N5O2S2
Molecular Weight
395.469
Canonical SMILES
Cn1cc(-c2cccc(c2)C#N)c2ccc(cc12)S(=O)(=O)Nc1ncns1
    Show/Hide
InChI
InChI=1S/C18H13N5O2S2/c1-23-10-16(13-4-2-3-12(7-13)9-19)15-6-5-14(8-17(15)23)27(24,25)22-18-20-11-21-26-18/h2-8,10-11H,1H3,(H,20,21,22)
    Show/Hide
InChIKey
NWRHDFNHLJGYFM-UHFFFAOYSA-N
Physicochemical Property
logP
3.36928
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
100.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71259691
ChEMBL ID
CHEMBL3704426
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 > 10000 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 = 2000 nM
   TI
   LI
   LO
   TS