General Information of the Compound
Compound ID
CP0451177
Compound Name
N-[2-[7-[6-[8-(2-acetamidoethyl)naphthalen-2-yl]oxyhexoxy]naphthalen-1-yl]ethyl]acetamide
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Structure
Formula
C34H40N2O4
Molecular Weight
540.704
Canonical SMILES
CC(=O)NCCc1cccc2ccc(OCCCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
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InChI
InChI=1S/C34H40N2O4/c1-25(37)35-19-17-29-11-7-9-27-13-15-31(23-33(27)29)39-21-5-3-4-6-22-40-32-16-14-28-10-8-12-30(34(28)24-32)18-20-36-26(2)38/h7-16,23-24H,3-6,17-22H2,1-2H3,(H,35,37)(H,36,38)
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InChIKey
PCIZTNLLMNKOKT-UHFFFAOYSA-N
Physicochemical Property
logP
6.3684
Rotatable Bonds
15
Heavy Atom Count
40
Polar Areas
76.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
40

"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: 9893513
SID: 14861289
ChEMBL ID
CHEMBL13985
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 = 0.08 nM
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Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2.33 nM
   TI
   LI
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   TS