General Information of the Compound
Compound ID
CP0381850
Compound Name
2-(2,6-diethylphenyl)-4-methoxy-N-(5-methoxy-2-methylphenyl)-5,6,7,8-tetrahydroquinolin-5-amine
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Structure
Formula
C28H34N2O2
Molecular Weight
430.592
Canonical SMILES
CCc1cccc(CC)c1-c1cc(OC)c2C(CCCc2n1)Nc1cc(OC)ccc1C
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InChI
InChI=1S/C28H34N2O2/c1-6-19-10-8-11-20(7-2)27(19)25-17-26(32-5)28-22(12-9-13-23(28)30-25)29-24-16-21(31-4)15-14-18(24)3/h8,10-11,14-17,22,29H,6-7,9,12-13H2,1-5H3
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InChIKey
FTCMUWROYDNZCB-UHFFFAOYSA-N
Physicochemical Property
logP
6.68852
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
43.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
32

"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: 25191897
SID: 57300522
ChEMBL ID
CHEMBL481482
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 = 140 nM
   TI
   LI
   LO
   TS
2
Ki = 10 nM
   TI
   LI
   LO
   TS