General Information of the Compound
Compound ID
CP0523148
Compound Name
4-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]-N-methylbenzamide
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Structure
Formula
C28H29N5O2S
Molecular Weight
499.64
Canonical SMILES
CNC(=O)c1ccc(cc1)-c1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1C
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InChI
InChI=1S/C28H29N5O2S/c1-19-16-23(13-14-25(19)20-9-11-21(12-10-20)27(34)29-2)35-18-26-31-32-28(36-24-7-3-4-8-24)33(26)22-6-5-15-30-17-22/h5-6,9-17,24H,3-4,7-8,18H2,1-2H3,(H,29,34)
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InChIKey
ACIPBBDBRFEZCO-UHFFFAOYSA-N
Physicochemical Property
logP
5.61102
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
81.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
36

"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: 71521141
SID: 163513810
ChEMBL ID
CHEMBL2315423
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 = 54 nM
   TI
   LI
   LO
   TS