General Information of the Compound
Compound ID
CP0410497
Compound Name
(8-methoxy-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-yl)methylurea
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Structure
Formula
C16H18N2O2
Molecular Weight
270.332
Canonical SMILES
COc1ccc2ccc3CCC(CNC(N)=O)c3c2c1
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InChI
InChI=1S/C16H18N2O2/c1-20-13-7-6-10-2-3-11-4-5-12(9-18-16(17)19)15(11)14(10)8-13/h2-3,6-8,12H,4-5,9H2,1H3,(H3,17,18,19)
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InChIKey
AIOFAAQPUFNQBS-UHFFFAOYSA-N
Physicochemical Property
logP
2.5465
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
64.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 145981162
ChEMBL ID
CHEMBL4278575
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: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 145 nM
   TI
   LI
   LO
   TS
Protein ID: PT01843, Melatonin receptor type 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 2 nM
   TI
   LI
   LO
   TS
2
Ki = 0.3 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 = 0.9 nM
   TI
   LI
   LO
   TS
2
Ki = 0.1 nM
   TI
   LI
   LO
   TS