General Information of the Compound
Compound ID
CP0488920
Compound Name
3-[3-[[4-(4-bromophenyl)phenoxy]methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
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Structure
Formula
C25H23BrN4OS
Molecular Weight
507.457
Canonical SMILES
Brc1ccc(cc1)-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
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InChI
InChI=1S/C25H23BrN4OS/c26-20-11-7-18(8-12-20)19-9-13-22(14-10-19)31-17-24-28-29-25(32-23-5-1-2-6-23)30(24)21-4-3-15-27-16-21/h3-4,7-16,23H,1-2,5-6,17H2
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InChIKey
JUOMBRMVBCHRAL-UHFFFAOYSA-N
Physicochemical Property
logP
6.7055
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
52.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 71520928
SID: 163513537
ChEMBL ID
CHEMBL2315438
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 523 nM
   TI
   LI
   LO
   TS