General Information of the Compound
Compound ID
CP0372886
Compound Name
4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol
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Structure
Formula
C18H23NO3
Molecular Weight
301.386
Canonical SMILES
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1
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InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3
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InChIKey
YJQZYXCXBBCEAQ-UHFFFAOYSA-N
CAS
97825-25-7
Physicochemical Property
logP
2.7421
Rotatable Bonds
7
Heavy Atom Count
22
Polar Areas
72.72
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 56052
SID: 14873840
ChEMBL ID
CHEMBL509336
DrugBank ID
DB11541
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: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 330 nM
   TI
   LI
   LO
   TS
2
Ki = 180 nM
   TI
   LI
   LO
   TS
Protein ID: PT06796, POU domain, class 2, transcription factor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Km = 2100 nM
   TI
   LI
   LO
   TS