General Information of the Compound
Compound ID
CP0500838
Compound Name
N-(4-bromophenyl)-5-cyclopentylsulfanyl-4-phenyl-1,2,4-triazole-3-carboxamide
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Structure
Formula
C20H19BrN4OS
Molecular Weight
443.37
Canonical SMILES
Brc1ccc(NC(=O)c2nnc(SC3CCCC3)n2-c2ccccc2)cc1
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InChI
InChI=1S/C20H19BrN4OS/c21-14-10-12-15(13-11-14)22-19(26)18-23-24-20(27-17-8-4-5-9-17)25(18)16-6-2-1-3-7-16/h1-3,6-7,10-13,17H,4-5,8-9H2,(H,22,26)
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InChIKey
GVRHQRWFMAPAMN-UHFFFAOYSA-N
Physicochemical Property
logP
5.3168
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
59.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 71521537
SID: 163514359
ChEMBL ID
CHEMBL2315801
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 = 18640 nM
   TI
   LI
   LO
   TS