General Information of the Compound
Compound ID
CP0439841
Compound Name
N-ethyl-N-methyl-4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]benzamide
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Structure
Formula
C29H30N4OS
Molecular Weight
482.653
Canonical SMILES
CCN(C)C(=O)c1ccc(cc1)C(=C1CCN(Cc2cscn2)CC1)c1cccc2cccnc12
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InChI
InChI=1S/C29H30N4OS/c1-3-32(2)29(34)24-11-9-21(10-12-24)27(26-8-4-6-23-7-5-15-30-28(23)26)22-13-16-33(17-14-22)18-25-19-35-20-31-25/h4-12,15,19-20H,3,13-14,16-18H2,1-2H3
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InChIKey
RPCMOTUUQRMVOJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.8811
Rotatable Bonds
6
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).

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PubChem ID
CID: 57397762
ChEMBL ID
CHEMBL1946027
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 = 0.27 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 = 340 nM
   TI
   LI
   LO
   TS