General Information of the Compound
Compound ID
CP0156882
Compound Name
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-phenylbenzenesulfonamide
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Structure
Formula
C24H18N4O3S2
Molecular Weight
474.567
Canonical SMILES
Oc1c(Sc2nnc[nH]2)cc(NS(=O)(=O)c2ccc(cc2)-c2ccccc2)c2ccccc12
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InChI
InChI=1S/C24H18N4O3S2/c29-23-20-9-5-4-8-19(20)21(14-22(23)32-24-25-15-26-27-24)28-33(30,31)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-15,28-29H,(H,25,26,27)
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InChIKey
SCIOTUWWAPZEBR-UHFFFAOYSA-N
Physicochemical Property
logP
5.2825
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
107.97
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 70683668
ChEMBL ID
CHEMBL2030274
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 80 nM
   TI
   LI
   LO
   TS
2
IC50 = 220 nM
   TI
   LI
   LO
   TS