General Information of the Compound
Compound ID
CP0447887
Compound Name
N-[2-(1,2-dihydroacenaphthylen-1-yl)ethyl]cyclopropanecarboxamide
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Structure
Formula
C18H19NO
Molecular Weight
265.356
Canonical SMILES
O=C(NCCC1Cc2cccc3cccc1c23)C1CC1
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InChI
InChI=1S/C18H19NO/c20-18(13-7-8-13)19-10-9-14-11-15-5-1-3-12-4-2-6-16(14)17(12)15/h1-6,13-14H,7-11H2,(H,19,20)
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InChIKey
OYOURDQSRSUBBL-UHFFFAOYSA-N
Physicochemical Property
logP
3.3958
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
20

"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: 10801655
SID: 15841167
ChEMBL ID
CHEMBL131431
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 = 6.48 nM
   TI
   LI
   LO
   TS
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 = 16.2 nM
   TI
   LI
   LO
   TS