General Information of the Compound
Compound ID
CP0485309
Compound Name
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylbenzamide
    Show/Hide
Structure
Formula
C27H27N5O2S
Molecular Weight
485.613
Canonical SMILES
CNC(=O)c1ccc(cc1)-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1
    Show/Hide
InChI
InChI=1S/C27H27N5O2S/c1-28-26(33)21-10-8-19(9-11-21)20-12-14-23(15-13-20)34-18-25-30-31-27(35-24-6-2-3-7-24)32(25)22-5-4-16-29-17-22/h4-5,8-17,24H,2-3,6-7,18H2,1H3,(H,28,33)
    Show/Hide
InChIKey
ITZOAIQISRTPQW-UHFFFAOYSA-N
Physicochemical Property
logP
5.3026
Rotatable Bonds
8
Heavy Atom Count
35
Polar Areas
81.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
35

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 71520542
SID: 163512977
ChEMBL ID
CHEMBL2315431
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 = 42 nM
   TI
   LI
   LO
   TS