General Information of the Compound
Compound ID
CP0459623
Compound Name
N-[2-[3-[5-[3-[2-acetamidoethyl(methyl)amino]phenoxy]pentoxy]-N-methylanilino]ethyl]acetamide
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Structure
Formula
C27H40N4O4
Molecular Weight
484.641
Canonical SMILES
CN(CCNC(C)=O)c1cccc(OCCCCCOc2cccc(c2)N(C)CCNC(C)=O)c1
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InChI
InChI=1S/C27H40N4O4/c1-22(32)28-14-16-30(3)24-10-8-12-26(20-24)34-18-6-5-7-19-35-27-13-9-11-25(21-27)31(4)17-15-29-23(2)33/h8-13,20-21H,5-7,14-19H2,1-4H3,(H,28,32)(H,29,33)
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InChIKey
BEXBBEIMOAMOKQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4593
Rotatable Bonds
16
Heavy Atom Count
35
Polar Areas
83.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 56678563
ChEMBL ID
CHEMBL1813320
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
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
Ki = 57.54 nM
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Protein ID: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3 Mus musculus (Mouse)  1
1
Ki = 812.83 nM
   TI
   LI
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   TS