Details of the Drug

General Information of Drug (ID: DME41NR)

Drug Name

2-N-Hydroxyamino-1-(4-methylthiophenyl)butane

Synonyms

2-N-Hydroxyamino-1-(4-methylthiophenyl)butane; CHEMBL1078920; 1204749-75-6

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

211.33

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C11H17NOS
IUPAC Name: N-[1-(4-methylsulfanylphenyl)butan-2-yl]hydroxylamine
Canonical SMILES: CCC(CC1=CC=C(C=C1)SC)NO
InChI: InChI=1S/C11H17NOS/c1-3-10(12-13)8-9-4-6-11(14-2)7-5-9/h4-7,10,12-13H,3,8H2,1-2H3
InChIKey: HJFQUPKLSAEIPC-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Serotonin transporter (SERT)	DTT	SLC6A4	8.76E-01	7.18E-05	6.19E-04

Molecular Expression Atlas (MEA)

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References

1	Synthesis and serotonin transporter activity of sulphur-substituted alpha-alkyl phenethylamines as a new class of anticancer agents. Eur J Med Chem. 2009 Dec;44(12):4862-88.