Details of the Drug

General Information of Drug (ID: DMV5LGJ)

Drug Name

Tedatioxetine

Synonyms

TEDATIOXETINE; 508233-95-2; UNII-5H681S8O3S; Lu AA24530; 5H681S8O3S; Tedatioxetine [USAN:INN]; Tedatioxetine (USAN); 4-[2-(4-methylphenylsulfanyl)-phenyl]piperidine; SCHEMBL547653; Lu-AA24530; CHEMBL2104986; Lu-AA-24530; ZINC34003654; DB12641; SB16713; D10170; Piperidine, 4-(2-((4-methylphenyl)thio)phenyl)-

Indication

Disease Entry	ICD 11	Status	REF
Generalized anxiety disorder	6B00	Phase 1	[1]
Major depressive disorder	6A70.3	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

283.4

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C18H21NS
IUPAC Name: 4-[2-(4-methylphenyl)sulfanylphenyl]piperidine
Canonical SMILES: CC1=CC=C(C=C1)SC2=CC=CC=C2C3CCNCC3
InChI: InChI=1S/C18H21NS/c1-14-6-8-16(9-7-14)20-18-5-3-2-4-17(18)15-10-12-19-13-11-15/h2-9,15,19H,10-13H2,1H3
InChIKey: CVASBKDYSQKLSO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9878913
CAS Number: 508233-95-2
DrugBank ID: DB12641
TTD ID: D01XUE

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 2C receptor (HTR2C)	TTWJBZ5	5HT2C_HUMAN	Modulator	[2]
5-HT 3 receptor (5HT3R)	TTNXLKE	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Generalized anxiety disorder

ICD Disease Classification

6B00

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 2C receptor (HTR2C)	DTT	HTR2C	1.02E-02	-0.45	-0.37
5-HT 2C receptor (HTR2C)	DTT	HTR2C	2.27E-01	0.27	0.6

Molecular Expression Atlas (MEA)

MEA Detail

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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 800023694)
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.