General Information of the Compound
Compound ID
CP0454259
Compound Name
3-(4-chlorobenzyl)-5-(naphthalen-1-yl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)-4H-1,2,4-triazole
    Show/Hide
Structure
Formula
C27H26ClN3O2
Molecular Weight
459.977
Canonical SMILES
Clc1ccc(Cc2nnc(-c3cccc4ccccc34)n2C2CCC3(CC2)OCCO3)cc1
    Show/Hide
InChI
InChI=1S/C27H26ClN3O2/c28-21-10-8-19(9-11-21)18-25-29-30-26(24-7-3-5-20-4-1-2-6-23(20)24)31(25)22-12-14-27(15-13-22)32-16-17-33-27/h1-11,22H,12-18H2
    Show/Hide
InChIKey
UNZWXXHGUDVYEM-UHFFFAOYSA-N
Physicochemical Property
logP
6.2007
Rotatable Bonds
4
Heavy Atom Count
33
Polar Areas
49.17
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 44581650
ChEMBL ID
CHEMBL456921
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: PT02772, C5a anaphylatoxin chemotactic receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS