General Information of the Compound
Compound ID
CP0494103
Compound Name
(E,E)-N,N'-bis[[4-[[2-[[(4-amino-2-methylquinolin-6-yl)amino]carbonyl]phenyl]methoxy]phenyl]methylene]-1,7-heptanediamine
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Formula
C57H56N8O4
Molecular Weight
917.127
Canonical SMILES
Cc1cc(N)c2cc(NC(=O)c3ccccc3COc3ccc(\C=N\CCCCCCC\N=C\c4ccc(OCc5ccccc5C(=O)Nc5ccc6nc(C)cc(N)c6c5)cc4)cc3)ccc2n1
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InChI
InChI=1S/C57H56N8O4/c1-38-30-52(58)50-32-44(20-26-54(50)62-38)64-56(66)48-14-8-6-12-42(48)36-68-46-22-16-40(17-23-46)34-60-28-10-4-3-5-11-29-61-35-41-18-24-47(25-19-41)69-37-43-13-7-9-15-49(43)57(67)65-45-21-27-55-51(33-45)53(59)31-39(2)63-55/h6-9,12-27,30-35H,3-5,10-11,28-29,36-37H2,1-2H3,(H2,58,62)(H2,59,63)(H,64,66)(H,65,67)/b60-34+,61-35+
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InChIKey
VUWVNEJHRRCJDJ-YIMDWRJOSA-N
Physicochemical Property
logP
11.71534
Rotatable Bonds
20
Heavy Atom Count
69
Polar Areas
179.2
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
10
Complexity
69

"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: 123052743
ChEMBL ID
CHEMBL1762377
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 = 63.1 nM
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