General Information of the Compound
Compound ID
CP0523467
Compound Name
2-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-8-methoxy-N-(2-methoxyethyl)-3-methyl-N-(2-methylpropyl)quinolin-5-amine
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Structure
Formula
C28H38N2O5
Molecular Weight
482.621
Canonical SMILES
COCCN(CC(C)C)c1ccc(OC)c2nc(c(C)cc12)-c1c(OC)cc(COC)cc1OC
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InChI
InChI=1S/C28H38N2O5/c1-18(2)16-30(11-12-31-4)22-9-10-23(33-6)28-21(22)13-19(3)27(29-28)26-24(34-7)14-20(17-32-5)15-25(26)35-8/h9-10,13-15,18H,11-12,16-17H2,1-8H3
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InChIKey
HAWIDCANNJBIHK-UHFFFAOYSA-N
Physicochemical Property
logP
5.49122
Rotatable Bonds
12
Heavy Atom Count
35
Polar Areas
62.28
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
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: 71455053
SID: 163447730
ChEMBL ID
CHEMBL2160173
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: PT01588, Corticotropin-releasing factor receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 65 nM
   TI
   LI
   LO
   TS
2
IC50 = 156 nM
   TI
   LI
   LO
   TS