General Information of the Compound
Compound ID
CP0422004
Compound Name
N-[2-[7-(3-methoxyphenyl)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]acetamide
    Show/Hide
Structure
Formula
C22H23NO3
Molecular Weight
349.43
Canonical SMILES
COc1cccc(c1)C1=C(CCNC(C)=O)c2c(C1)ccc1OCCc21
    Show/Hide
InChI
InChI=1S/C22H23NO3/c1-14(24)23-10-8-18-20(15-4-3-5-17(12-15)25-2)13-16-6-7-21-19(22(16)18)9-11-26-21/h3-7,12H,8-11,13H2,1-2H3,(H,23,24)
    Show/Hide
InChIKey
QJYZZZMBUAEWOY-UHFFFAOYSA-N
Physicochemical Property
logP
3.6232
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
47.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 53238407
SID: 124347762
ChEMBL ID
CHEMBL1774526
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)  1
1
Ki = 0.057 nM
   TI
   LI
   LO
   TS