General Information of the Compound
Compound ID
CP0460587
Compound Name
(E)-N-(4-amino-2-methylquinolin-6-yl)-2-[4-(nonyliminomethyl)phenoxymethyl]benzamide
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Formula
C34H40N4O2
Molecular Weight
536.72
Canonical SMILES
CCCCCCCCC\N=C\c1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1
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InChI
InChI=1S/C34H40N4O2/c1-3-4-5-6-7-8-11-20-36-23-26-14-17-29(18-15-26)40-24-27-12-9-10-13-30(27)34(39)38-28-16-19-33-31(22-28)32(35)21-25(2)37-33/h9-10,12-19,21-23H,3-8,11,20,24H2,1-2H3,(H2,35,37)(H,38,39)/b36-23+
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InChIKey
ZJCKJAAGYDYMLV-GOJREDGKSA-N
Physicochemical Property
logP
8.12622
Rotatable Bonds
14
Heavy Atom Count
40
Polar Areas
89.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
40

"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
SID: 123051467
ChEMBL ID
CHEMBL1762395
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: PT01360, Nociceptin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 154.5 nM
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