General Information of the Compound
Compound ID
CP0393493
Compound Name
N,N-diethyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
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Structure
Formula
C30H32N4OS
Molecular Weight
496.68
Canonical SMILES
CCN(CC)C(=O)c1ccc(cc1)C(=C1CCN(Cc2cscn2)CC1)c1cccc2cccnc12
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InChI
InChI=1S/C30H32N4OS/c1-3-34(4-2)30(35)25-12-10-22(11-13-25)28(27-9-5-7-24-8-6-16-31-29(24)27)23-14-17-33(18-15-23)19-26-20-36-21-32-26/h5-13,16,20-21H,3-4,14-15,17-19H2,1-2H3
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InChIKey
MTSBKHBEOQENON-UHFFFAOYSA-N
Physicochemical Property
logP
6.2712
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
49.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 57395962
ChEMBL ID
CHEMBL1946025
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 = 0.16 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 = 180 nM
   TI
   LI
   LO
   TS