General Information of the Compound
Compound ID
CP0057051
Compound Name
4-methoxy-6-[(1-propylpiperidin-4-yl)methoxy]phenanthridine
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Structure
Formula
C23H28N2O2
Molecular Weight
364.489
Canonical SMILES
CCCN1CCC(COc2nc3c(OC)cccc3c3ccccc23)CC1
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InChI
InChI=1S/C23H28N2O2/c1-3-13-25-14-11-17(12-15-25)16-27-23-20-8-5-4-7-18(20)19-9-6-10-21(26-2)22(19)24-23/h4-10,17H,3,11-16H2,1-2H3
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InChIKey
OLINRUQQUFMPJJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.8974
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
34.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 71461049
SID: 163505986
ChEMBL ID
CHEMBL2181187
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  2
1
EC50 = 79.4 nM
   TI
   LI
   LO
   TS
2
Ki = 17 nM
   TI
   LI
   LO
   TS