General Information of the Compound
Compound ID
CP0444081
Compound Name
N-[2-(2-ethoxy-7,8-dihydrofuro[2,3-g]benzimidazol-1-yl)ethyl]acetamide
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Structure
Formula
C15H19N3O3
Molecular Weight
289.335
Canonical SMILES
CCOc1nc2ccc3OCCc3c2n1CCNC(C)=O
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InChI
InChI=1S/C15H19N3O3/c1-3-20-15-17-12-4-5-13-11(6-9-21-13)14(12)18(15)8-7-16-10(2)19/h4-5H,3,6-9H2,1-2H3,(H,16,19)
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InChIKey
ACDRXLLSQSDDRX-UHFFFAOYSA-N
Physicochemical Property
logP
1.506
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
65.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 139451781
ChEMBL ID
CHEMBL4852440
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)  3
1
EC50 = 0.037 nM
   TI
   LI
   LO
   TS
2
EC50 = 0.32 nM
   TI
   LI
   LO
   TS
3
Ki = 0.34 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 = 0.05 nM
   TI
   LI
   LO
   TS
2
Ki = 0.24 nM
   TI
   LI
   LO
   TS