General Information of the Compound
Compound ID
CP0398319
Compound Name
pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
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Structure
Formula
C30H30N4OS
Molecular Weight
494.664
Canonical SMILES
O=C(N1CCCC1)c1ccc(cc1)C(=C1CCN(Cc2cscn2)CC1)c1cccc2cccnc12
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InChI
InChI=1S/C30H30N4OS/c35-30(34-15-1-2-16-34)25-10-8-22(9-11-25)28(27-7-3-5-24-6-4-14-31-29(24)27)23-12-17-33(18-13-23)19-26-20-36-21-32-26/h3-11,14,20-21H,1-2,12-13,15-19H2
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InChIKey
CNYAJGPNURAWNB-UHFFFAOYSA-N
Physicochemical Property
logP
6.0252
Rotatable Bonds
5
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: 57394197
ChEMBL ID
CHEMBL1946026
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 = 0.2 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 = 140 nM
   TI
   LI
   LO
   TS