General Information of the Compound
Compound ID
CP0037622
Compound Name
2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4,5-dihydro-1H-imidazole
    Show/Hide
Structure
Formula
C11H12N2O2
Molecular Weight
204.229
Canonical SMILES
C1CN=C(N1)C1COc2ccccc2O1
    Show/Hide
InChI
InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)
    Show/Hide
InChIKey
HPMRFMKYPGXPEP-UHFFFAOYSA-N
CAS
79944-58-4
Physicochemical Property
logP
0.8281
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
42.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
15

"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: 54459
SID: 15171775
ChEMBL ID
CHEMBL10316
DrugBank ID
DB12551
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: PT01089, Alpha-1A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 2884.03 nM
   TI
   LI
   LO
   TS
Protein ID: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 8.318 nM
   TI
   LI
   LO
   TS
2
Ki = 7.079 nM
   TI
   LI
   LO
   TS
CL000007 HT-29 Homo sapiens (Human)  1
1
Ki = 8 nM
   TI
   LI
   LO
   TS
Protein ID: PT02026, Alpha-2B adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 19.5 nM
   TI
   LI
   LO
   TS
2
Ki = 22.91 nM
   TI
   LI
   LO
   TS
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
Ki = 100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01598, Alpha-2C adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 53.7 nM
   TI
   LI
   LO
   TS
2
Ki = 17.78 nM
   TI
   LI
   LO
   TS
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Ki = 19 nM
   TI
   LI
   LO
   TS
Protein ID: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 18837.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT02100, Nischarin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000868 PC12 Rattus norvegicus (Rat)  1
1
Ki = 1258.93 nM
   TI
   LI
   LO
   TS
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001056 MEF-1 [Mouse fibroblast] Mus musculus (Mouse)  1
1
Potency = 4645.1 nM
   TI
   LI
   LO
   TS