General Information of the Compound
Compound ID
CP0390045
Compound Name
2-N-Hydroxyamino-1-(4-methylthiophenyl)propane
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Synonyms
1204749-10-9
2-N-Hydroxyamino-1-(4-methylthiophenyl)propane
CHEMBL1077857
hydroxy-4-methylthioamphetamine
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Structure
Formula
C10H15NOS
Molecular Weight
197.303
Canonical SMILES
CSc1ccc(CC(C)NO)cc1
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InChI
InChI=1S/C10H15NOS/c1-8(11-12)7-9-3-5-10(13-2)6-4-9/h3-6,8,11-12H,7H2,1-2H3
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InChIKey
WSDWYDJPBFHVDU-UHFFFAOYSA-N
Physicochemical Property
logP
2.3183
Rotatable Bonds
4
Heavy Atom Count
13
Polar Areas
32.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
13

"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: 44613192
SID: 87463207
ChEMBL ID
CHEMBL1077857
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 = 39810.72 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 = 436 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
EC50 = 575439.94 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-N-Hydroxyamino-1-(4-methylthiophenyl)propane )
Drug Name 2-N-Hydroxyamino-1-(4-methylthiophenyl)propane
Target(s)
Serotonin transporter (SERT)
Inhibitor