General Information of the Compound
Compound ID
CP0481515
Compound Name
3-[3-cyclopentylsulfanyl-5-[(3-methylphenoxy)methyl]-1,2,4-triazol-4-yl]pyridine
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Structure
Formula
C20H22N4OS
Molecular Weight
366.49
Canonical SMILES
Cc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1
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InChI
InChI=1S/C20H22N4OS/c1-15-6-4-8-17(12-15)25-14-19-22-23-20(26-18-9-2-3-10-18)24(19)16-7-5-11-21-13-16/h4-8,11-13,18H,2-3,9-10,14H2,1H3
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InChIKey
DCAGQIJTUIODHP-UHFFFAOYSA-N
Physicochemical Property
logP
4.58442
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
52.83
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 71521713
SID: 163514612
ChEMBL ID
CHEMBL2315441
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 = 524 nM
   TI
   LI
   LO
   TS