General Information of the Compound
Compound ID
CP0441164
Compound Name
N-(4-amino-2-methylquinolin-6-yl)-2-[[4-[(hexylamino)methyl]phenoxy]methyl]benzamide
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Structure
Formula
C31H36N4O2
Molecular Weight
496.655
Canonical SMILES
CCCCCCNCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
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InChI
InChI=1S/C31H36N4O2/c1-3-4-5-8-17-33-20-23-11-14-26(15-12-23)37-21-24-9-6-7-10-27(24)31(36)35-25-13-16-30-28(19-25)29(32)18-22(2)34-30/h6-7,9-16,18-19,33H,3-5,8,17,20-21H2,1-2H3,(H2,32,34)(H,35,36)
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InChIKey
ISKOWROMVLMSOV-UHFFFAOYSA-N
Physicochemical Property
logP
6.62662
Rotatable Bonds
12
Heavy Atom Count
37
Polar Areas
89.27
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 52915390
SID: 123051597
ChEMBL ID
CHEMBL1762400
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: PT00983, Kappa-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1157 nM
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Protein ID: PT01515, Mu-type opioid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2593 nM
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Protein ID: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1217.8 nM
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   LI
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   TS