General Information of the Compound
Compound ID
CP0476780
Compound Name
3-[3-cyclopentylsulfanyl-5-[[4-(4-methoxyphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
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Structure
Formula
C26H26N4O2S
Molecular Weight
458.587
Canonical SMILES
COc1ccc(cc1)-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
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InChI
InChI=1S/C26H26N4O2S/c1-31-22-12-8-19(9-13-22)20-10-14-23(15-11-20)32-18-25-28-29-26(33-24-6-2-3-7-24)30(25)21-5-4-16-27-17-21/h4-5,8-17,24H,2-3,6-7,18H2,1H3
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InChIKey
SNYGHLAZRGGCBG-UHFFFAOYSA-N
Physicochemical Property
logP
5.9516
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
62.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 71520926
SID: 163513535
ChEMBL ID
CHEMBL2315436
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 = 172 nM
   TI
   LI
   LO
   TS