General Information of the Compound
Compound ID
CP0433851
Compound Name
7-[(4-methoxyphenyl)-morpholin-4-ylmethyl]quinolin-8-ol
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Structure
Formula
C21H22N2O3
Molecular Weight
350.418
Canonical SMILES
COc1ccc(cc1)C(N1CCOCC1)c1ccc2cccnc2c1O
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InChI
InChI=1S/C21H22N2O3/c1-25-17-7-4-16(5-8-17)20(23-11-13-26-14-12-23)18-9-6-15-3-2-10-22-19(15)21(18)24/h2-10,20,24H,11-14H2,1H3
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InChIKey
SBZQPOWZGHEGPU-UHFFFAOYSA-N
Physicochemical Property
logP
3.3706
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
54.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 3937063
SID: 121271762
ChEMBL ID
CHEMBL2087790
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: PT06765, Hepcidin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000031 MDCK Canis lupus familiaris (Dog)  1
1
IC50 < 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 900 nM
   TI
   LI
   LO
   TS
2
IC50 = 4000 nM
   TI
   LI
   LO
   TS