Details of the Drug

General Information of Drug (ID: DMXCID6)

Drug Name

2-(1-tosyl-1H-indol-3-yl)ethanamine

Synonyms

CHEMBL394303; SCHEMBL15250049; BDBM21349; 1-Tosyl-1H-indole-3-ethaneamine; Substituted phenylsulfonyltryptamine, 11h

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)

314.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H18N2O2S
IUPAC Name: 2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethanamine
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=CC=CC=C32)CCN
InChI: InChI=1S/C17H18N2O2S/c1-13-6-8-15(9-7-13)22(20,21)19-12-14(10-11-18)16-4-2-3-5-17(16)19/h2-9,12H,10-11,18H2,1H3
InChIKey: XKKWGBDMWUAPLE-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
5-HT 6 receptor (HTR6)	DTT	HTR6	1.23E-05	-0.12	-0.71

Molecular Expression Atlas (MEA)

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References

1	Discovery of N1-(6-chloroimidazo[2,1-b][1,3]thiazole-5-sulfonyl)tryptamine as a potent, selective, and orally active 5-HT(6) receptor agonist. J Med Chem. 2007 Nov 15;50(23):5535-8.