Details of the Drug

General Information of Drug (ID: DM3FBAZ)

Drug Name

{2-[3-(Phenylsulfonyl)-1H-indol-4-yl]ethyl}amine

Synonyms

SCHEMBL3565077; CHEMBL608380; BDBM35240; 3-(phenylsulfonyl)-1H-indole, 18m

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)

300.4

Logarithm of the Partition Coefficient (xlogp)

2.2

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H16N2O2S
IUPAC Name: 2-[3-(benzenesulfonyl)-1H-indol-4-yl]ethanamine
Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)C2=CNC3=CC=CC(=C32)CCN
InChI: InChI=1S/C16H16N2O2S/c17-10-9-12-5-4-8-14-16(12)15(11-18-14)21(19,20)13-6-2-1-3-7-13/h1-8,11,18H,9-10,17H2
InChIKey: RSVUNKKDIROCQS-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_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
Norepinephrine transporter (NET)	DTT	SLC6A2	7.05E-01	7.02E-03	0.07

Molecular Expression Atlas (MEA)

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References

1	Dual acting norepinephrine reuptake inhibitors and 5-HT(2A) receptor antagonists: Identification, synthesis and activity of novel 4-aminoethyl-3-(p... Bioorg Med Chem. 2009 Nov 15;17(22):7802-15.