Details of the Drug

General Information of Drug (ID: DMFK7O1)

Drug Name

(S)-2-amino-1-(4-ethylthiophenyl)-propane

Synonyms

CHEMBL387777; (S)-2-amino-1-(4-ethylthiophenyl)-propane; BDBM50213676

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)

195.33

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C11H17NS
IUPAC Name: (2S)-1-(4-ethylsulfanylphenyl)propan-2-amine
Canonical SMILES: CCSC1=CC=C(C=C1)C[C@H](C)N
InChI: InChI=1S/C11H17NS/c1-3-13-11-6-4-10(5-7-11)8-9(2)12/h4-7,9H,3,8,12H2,1-2H3/t9-/m0/s1
InChIKey: WOBAXWXQKSIHCH-VIFPVBQESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]

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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
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

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References

1	Human and rat monoamine oxidase-A are differentially inhibited by (S)-4-alkylthioamphetamine derivatives: insights from molecular modeling studies. Bioorg Med Chem. 2007 Aug 1;15(15):5198-206.