General Information of the Compound
Compound ID
CP0453007
Compound Name
2-N-Hydroxyamino-1-(4-ethylthiophenyl)propane
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Synonyms
1204749-41-6
2-N-Hydroxyamino-1-(4-ethylthiophenyl)propane
CHEMBL1077874
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Structure
Formula
C11H17NOS
Molecular Weight
211.33
Canonical SMILES
CCSc1ccc(CC(C)NO)cc1
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InChI
InChI=1S/C11H17NOS/c1-3-14-11-6-4-10(5-7-11)8-9(2)12-13/h4-7,9,12-13H,3,8H2,1-2H3
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InChIKey
JDIRZPZVUPWDQO-UHFFFAOYSA-N
Physicochemical Property
logP
2.7084
Rotatable Bonds
5
Heavy Atom Count
14
Polar Areas
32.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
14

"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: 44613453
SID: 87463466
ChEMBL ID
CHEMBL1077874
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: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 25703.96 nM
   TI
   LI
   LO
   TS
Protein ID: PT00891, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 625 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 32359.37 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-N-Hydroxyamino-1-(4-ethylthiophenyl)propane )
Drug Name 2-N-Hydroxyamino-1-(4-ethylthiophenyl)propane
Target(s)
Serotonin transporter (SERT)
Inhibitor