General Information of the Compound
Compound ID
CP0407951
Compound Name
2-(2,6-diethylphenyl)-4-methoxy-N-methyl-N-naphthalen-1-yl-5,6,7,8-tetrahydroquinolin-5-amine
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Structure
Formula
C31H34N2O
Molecular Weight
450.626
Canonical SMILES
CCc1cccc(CC)c1-c1cc(OC)c2C(CCCc2n1)N(C)c1cccc2ccccc12
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InChI
InChI=1S/C31H34N2O/c1-5-21-13-9-14-22(6-2)30(21)26-20-29(34-4)31-25(32-26)17-11-19-28(31)33(3)27-18-10-15-23-12-7-8-16-24(23)27/h7-10,12-16,18,20,28H,5-6,11,17,19H2,1-4H3
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InChIKey
YQSFGYDYDOBCBI-UHFFFAOYSA-N
Physicochemical Property
logP
7.549
Rotatable Bonds
6
Heavy Atom Count
34
Polar Areas
25.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
34

"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: 25192049
SID: 57300686
ChEMBL ID
CHEMBL259563
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: PT02772, C5a anaphylatoxin chemotactic receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  2
1
IC50 = 170 nM
   TI
   LI
   LO
   TS
2
Ki = 7.3 nM
   TI
   LI
   LO
   TS