General Information of the Compound
Compound ID
CP0418574
Compound Name
N-[2-[7-methoxy-3-[3-(methylamino)phenyl]naphthalen-1-yl]ethyl]acetamide
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Structure
Formula
C22H24N2O2
Molecular Weight
348.446
Canonical SMILES
CNc1cccc(c1)-c1cc(CCNC(C)=O)c2cc(OC)ccc2c1
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InChI
InChI=1S/C22H24N2O2/c1-15(25)24-10-9-18-12-19(16-5-4-6-20(13-16)23-2)11-17-7-8-21(26-3)14-22(17)18/h4-8,11-14,23H,9-10H2,1-3H3,(H,24,25)
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InChIKey
KJPNZAVCWIDJKT-UHFFFAOYSA-N
Physicochemical Property
logP
4.2357
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
50.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 44579115
ChEMBL ID
CHEMBL477835
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: PT01843, Melatonin receptor type 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 82.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 0.5 nM
   TI
   LI
   LO
   TS
2
Ki = 0.51 nM
   TI
   LI
   LO
   TS