General Information of the Compound
Compound ID
CP0505803
Compound Name
N-(4-amino-2-methylquinolin-6-yl)-2-[[4-[(9-aminononylamino)methyl]phenoxy]methyl]benzamide
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Structure
Formula
C34H43N5O2
Molecular Weight
553.751
Canonical SMILES
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(CNCCCCCCCCCN)cc3)ccc2n1
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InChI
InChI=1S/C34H43N5O2/c1-25-21-32(36)31-22-28(15-18-33(31)38-25)39-34(40)30-12-8-7-11-27(30)24-41-29-16-13-26(14-17-29)23-37-20-10-6-4-2-3-5-9-19-35/h7-8,11-18,21-22,37H,2-6,9-10,19-20,23-24,35H2,1H3,(H2,36,38)(H,39,40)
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InChIKey
RZYZZBRLERPXRY-UHFFFAOYSA-N
Physicochemical Property
logP
6.73572
Rotatable Bonds
16
Heavy Atom Count
41
Polar Areas
115.29
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
41

"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: 52915636
SID: 123051838
ChEMBL ID
CHEMBL1762410
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 = 6177 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 = 7071 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 = 211.6 nM
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