General Information of the Compound
Compound ID
CP0853864
Compound Name
(4,5-Dihydro-1H-imidazol-2-ylmethyl)-[2-(propane-1-sulfonyl)-phenyl]-amine hydrochloride
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Structure
Formula
C13H20ClN3O2S
Molecular Weight
317.842
Canonical SMILES
CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
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InChI
InChI=1S/C13H19N3O2S.ClH/c1-2-9-19(17,18)12-6-4-3-5-11(12)16-10-13-14-7-8-15-13;/h3-6,16H,2,7-10H2,1H3,(H,14,15);1H
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InChIKey
BPLCUMGTKWCTIH-UHFFFAOYSA-N
Physicochemical Property
logP
1.7057
Rotatable Bonds
6
Heavy Atom Count
20
Polar Areas
70.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 10903225
SID: 15951817
ChEMBL ID
CHEMBL554416
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: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki < 7943.28 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)  1
1
Ki < 6309.57 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)  1
1
Ki = 2630.27 nM
   TI
   LI
   LO
   TS