General Information of the Compound
Compound ID
CP0373120
Compound Name
2-(2,6-dimethoxyphenyl)-N-ethyl-4-methoxy-N-naphthalen-1-yl-5,6,7,8-tetrahydroquinolin-5-amine
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Structure
Formula
C30H32N2O3
Molecular Weight
468.597
Canonical SMILES
CCN(C1CCCc2nc(cc(OC)c12)-c1c(OC)cccc1OC)c1cccc2ccccc12
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InChI
InChI=1S/C30H32N2O3/c1-5-32(24-15-8-12-20-11-6-7-13-21(20)24)25-16-9-14-22-29(25)28(35-4)19-23(31-22)30-26(33-2)17-10-18-27(30)34-3/h6-8,10-13,15,17-19,25H,5,9,14,16H2,1-4H3
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InChIKey
TZGXEJLYSZSSII-UHFFFAOYSA-N
Physicochemical Property
logP
6.8315
Rotatable Bonds
7
Heavy Atom Count
35
Polar Areas
43.82
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 25193029
SID: 57301720
ChEMBL ID
CHEMBL259984
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 = 1800 nM
   TI
   LI
   LO
   TS
2
Ki = 1200 nM
   TI
   LI
   LO
   TS