General Information of the Compound
Compound ID
CP0393496
Compound Name
azetidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
    Show/Hide
Structure
Formula
C29H28N4OS
Molecular Weight
480.637
Canonical SMILES
O=C(N1CCC1)c1ccc(cc1)C(=C1CCN(Cc2cscn2)CC1)c1cccc2cccnc12
    Show/Hide
InChI
InChI=1S/C29H28N4OS/c34-29(33-14-3-15-33)24-9-7-21(8-10-24)27(26-6-1-4-23-5-2-13-30-28(23)26)22-11-16-32(17-12-22)18-25-19-35-20-31-25/h1-2,4-10,13,19-20H,3,11-12,14-18H2
    Show/Hide
InChIKey
WKFOEHYWYDEVCS-UHFFFAOYSA-N
Physicochemical Property
logP
5.6351
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
49.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 57399428
ChEMBL ID
CHEMBL1946028
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: PT01200, Delta-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.39 nM
   TI
   LI
   LO
   TS
Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 330 nM
   TI
   LI
   LO
   TS