General Information of the Compound
Compound ID
CP0570405
Compound Name
2-(4-amino-3-bromo-5-fluorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
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Structure
Formula
C11H17BrClFN2O
Molecular Weight
327.625
Canonical SMILES
Cl.CC(C)NC(CO)c1cc(F)c(N)c(Br)c1
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InChI
InChI=1S/C11H16BrFN2O.ClH/c1-6(2)15-10(5-16)7-3-8(12)11(14)9(13)4-7;/h3-4,6,10,15-16H,5,14H2,1-2H3;1H
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InChIKey
HRRHOLKXQBVSHK-UHFFFAOYSA-N
Physicochemical Property
logP
2.6236
Rotatable Bonds
4
Heavy Atom Count
17
Polar Areas
58.28
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 141286039
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: PT01179, Beta-1 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 237.2 nM
   TI
   LI
   LO
   TS