General Information of the Compound
Compound ID
CP0400688
Compound Name
N-[1-[(3,4-dichlorophenyl)methyl]triazol-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
    Show/Hide
Structure
Formula
C17H21Cl2N5O2
Molecular Weight
398.294
Canonical SMILES
CC(=O)N(CCN1CCOCC1)c1cn(Cc2ccc(Cl)c(Cl)c2)nn1
    Show/Hide
InChI
InChI=1S/C17H21Cl2N5O2/c1-13(25)24(5-4-22-6-8-26-9-7-22)17-12-23(21-20-17)11-14-2-3-15(18)16(19)10-14/h2-3,10,12H,4-9,11H2,1H3
    Show/Hide
InChIKey
VKKFDQQGRQVELU-UHFFFAOYSA-N
Physicochemical Property
logP
2.3183
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
63.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
26

"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: 76684306
ChEMBL ID
CHEMBL3417083
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 459 nM
   TI
   LI
   LO
   TS