Details of the Drug

General Information of Drug (ID: DM3M5TU)

Drug Name

T-588

Synonyms

(-)-(R)-1-(Benzothiophen-5-yl)-2-[2-(diethylamino)ethoxy]ethanol hydrochloride; 131965-06-5

Indication

Disease Entry	ICD 11	Status	REF
Amyotrophic lateral sclerosis	8B60.0	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

329.9

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

4

Chemical Identifiers

Formula: C16H24ClNO2S
IUPAC Name: (1R)-1-(1-benzothiophen-5-yl)-2-[2-(diethylamino)ethoxy]ethanol;hydrochloride
Canonical SMILES: CCN(CC)CCOC[C@@H](C1=CC2=C(C=C1)SC=C2)O.Cl
InChI: InChI=1S/C16H23NO2S.ClH/c1-3-17(4-2)8-9-19-12-15(18)13-5-6-16-14(11-13)7-10-20-16;/h5-7,10-11,15,18H,3-4,8-9,12H2,1-2H3;1H/t15-;/m0./s1
InChIKey: BKMCUGFGPQNYHG-RSAXXLAASA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Vesicular acetylcholine transporter (SLC18A3)	TTV8KWS	VACHT_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Amyotrophic lateral sclerosis

ICD Disease Classification

8B60.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vesicular acetylcholine transporter (SLC18A3)	DTT	SLC18A3	2.53E-01	-0.15	-0.19

Molecular Expression Atlas (MEA)

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800002000)
2	Involvement of noradrenaline transporters in S-nitrosocysteine-stimulated noradrenaline release from rat brain slices: existence of functional Na(+)-independent transporter activity. Neurochem Int. 2001 Apr;38(4):323-31.