General Information of the Compound
Compound ID
CP0373119
Compound Name
N-ethyl-4-methoxy-N,2-dinaphthalen-1-yl-5,6,7,8-tetrahydroquinolin-5-amine
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Structure
Formula
C32H30N2O
Molecular Weight
458.605
Canonical SMILES
CCN(C1CCCc2nc(cc(OC)c12)-c1cccc2ccccc12)c1cccc2ccccc12
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InChI
InChI=1S/C32H30N2O/c1-3-34(29-19-9-14-23-12-5-7-16-25(23)29)30-20-10-18-27-32(30)31(35-2)21-28(33-27)26-17-8-13-22-11-4-6-15-24(22)26/h4-9,11-17,19,21,30H,3,10,18,20H2,1-2H3
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InChIKey
OZUHXJWRMSTYIM-UHFFFAOYSA-N
Physicochemical Property
logP
7.9675
Rotatable Bonds
5
Heavy Atom Count
35
Polar Areas
25.36
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
35

"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: 25191265
SID: 57299816
ChEMBL ID
CHEMBL408458
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 = 5900 nM
   TI
   LI
   LO
   TS
2
Ki = 370 nM
   TI
   LI
   LO
   TS