General Information of the Compound
Compound ID
CP0450469
Compound Name
3-benzylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
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Synonyms
3-Benzylsulfanyl-5-phenoxymethyl-4-phenyl-4H-[1,2,4]triazole
AKOS000586084
BAS 02073268
BDBM50424850
CHEMBL2315467
MCULE-1228568202
SCHEMBL16409978
ZINC915379
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Structure
Formula
C22H19N3OS
Molecular Weight
373.481
Canonical SMILES
C(Oc1ccccc1)c1nnc(SCc2ccccc2)n1-c1ccccc1
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InChI
InChI=1S/C22H19N3OS/c1-4-10-18(11-5-1)17-27-22-24-23-21(16-26-20-14-8-3-9-15-20)25(22)19-12-6-2-7-13-19/h1-15H,16-17H2
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InChIKey
SSZGXGUFAAHHAF-UHFFFAOYSA-N
Physicochemical Property
logP
5.1386
Rotatable Bonds
7
Heavy Atom Count
27
Polar Areas
39.94
Hydrogen Bond Donor Count
0
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: 1162727
SID: 163513529
ChEMBL ID
CHEMBL2315467
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: PT02021, Transitional endoplasmic reticulum ATPase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 > 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( ZINC915379 )
Drug Name ZINC915379
Target(s)
NAD-dependent deacetylase sirtuin-2 (SIRT2)
 Target Info 
Inhibitor