General Information of the Compound
Compound ID
CP0440067
Compound Name
N-[(4,9-dimethoxy-2,3-dihydro-1H-phenalen-1-yl)methyl]propanamide
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Structure
Formula
C19H23NO3
Molecular Weight
313.397
Canonical SMILES
CCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
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InChI
InChI=1S/C19H23NO3/c1-4-17(21)20-11-13-5-8-14-15(22-2)9-6-12-7-10-16(23-3)19(13)18(12)14/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,20,21)
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InChIKey
WNFSGBUJDTYDRC-UHFFFAOYSA-N
Physicochemical Property
logP
3.413
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
47.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 9796846
SID: 14752325
ChEMBL ID
CHEMBL336054
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 = 0.012 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 = 0.153 nM
   TI
   LI
   LO
   TS