General Information of the Compound
Compound ID
CP0489935
Compound Name
N-cyclopentyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-amine
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Structure
Formula
C20H22N4O
Molecular Weight
334.423
Canonical SMILES
C(Oc1ccccc1)c1nnc(NC2CCCC2)n1-c1ccccc1
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InChI
InChI=1S/C20H22N4O/c1-3-11-17(12-4-1)24-19(15-25-18-13-5-2-6-14-18)22-23-20(24)21-16-9-7-8-10-16/h1-6,11-14,16H,7-10,15H2,(H,21,23)
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InChIKey
JBKQYDFMLREVSW-UHFFFAOYSA-N
Physicochemical Property
logP
4.2008
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
51.97
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 71521624
SID: 163514488
ChEMBL ID
CHEMBL2315767
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 = 2850 nM
   TI
   LI
   LO
   TS