Details of the Drug

General Information of Drug (ID: DM9HPG1)

Drug Name

2-N-Propargylamino-1-(4-methylthiophenyl)propane

Synonyms

CHEMBL1079255; 2-N-Propargylamino-1-(4-methylthiophenyl)propane

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)

219.35

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H17NS
IUPAC Name: 1-(4-methylsulfanylphenyl)-N-prop-2-ynylpropan-2-amine
Canonical SMILES: CC(CC1=CC=C(C=C1)SC)NCC#C
InChI: InChI=1S/C13H17NS/c1-4-9-14-11(2)10-12-5-7-13(15-3)8-6-12/h1,5-8,11,14H,9-10H2,2-3H3
InChIKey: UPHGABWYFBVICE-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.