General Information of the Compound
Compound ID
CP0514069
Compound Name
N-[3-[5-methoxy-2-[(3-methoxyphenyl)methyl]phenyl]propyl]propanamide
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Synonyms
BOMPPA
benzyloxy-methoxyphenyl-propylamide
compound 10 [PMID: 23228808]
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Structure
Formula
C21H27NO3
Molecular Weight
341.451
Canonical SMILES
CCC(=O)NCCCc1cc(OC)ccc1Cc1cccc(OC)c1
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InChI
InChI=1S/C21H27NO3/c1-4-21(23)22-12-6-8-17-15-20(25-3)11-10-18(17)13-16-7-5-9-19(14-16)24-2/h5,7,9-11,14-15H,4,6,8,12-13H2,1-3H3,(H,22,23)
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InChIKey
GJRIGACGWLYZAO-UHFFFAOYSA-N
Physicochemical Property
logP
3.7534
Rotatable Bonds
9
Heavy Atom Count
25
Polar Areas
47.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 71508234
SID: 163495985
ChEMBL ID
CHEMBL2326202
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 41.6 nM
   TI
   LI
   LO
   TS
2
Ki = 39.5 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 = 0.24 nM
   TI
   LI
   LO
   TS
2
Ki = 3.39 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( BOMPPA )
Drug Name BOMPPA
Target(s)
Melatonin receptor type 1A (MTNR1A)
Agonist