General Information of the Compound
Compound ID
CP0490270
Compound Name
3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
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Structure
Formula
C21H23ClN4OS
Molecular Weight
414.962
Canonical SMILES
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc(C)c1Cl
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InChI
InChI=1S/C21H23ClN4OS/c1-14-10-17(11-15(2)20(14)22)27-13-19-24-25-21(28-18-7-3-4-8-18)26(19)16-6-5-9-23-12-16/h5-6,9-12,18H,3-4,7-8,13H2,1-2H3
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InChIKey
OJYCLLABLJLPEC-UHFFFAOYSA-N
Physicochemical Property
logP
5.54624
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
52.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 71520308
SID: 163512692
ChEMBL ID
CHEMBL2315454
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 = 134 nM
   TI
   LI
   LO
   TS