Details of the Drug

General Information of Drug (ID: DM5IPHE)

Drug Name

1192U90

Synonyms

LS-25359; 2-Amino-N-(4-(4-(1,2-benzisothiazol-3-yl)-1-piperazinyl)butyl)benzamide; 2-Amino-N-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl] benzamide; 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide

Indication

Disease Entry	ICD 11	Status	REF
Psychotic disorder	6A20-6A25	Phase 1	[1]
Schizophrenia	6A20	Terminated	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

409.5

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H27N5OS
IUPAC Name: 2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]benzamide
Canonical SMILES: C1CN(CCN1CCCCNC(=O)C2=CC=CC=C2N)C3=NSC4=CC=CC=C43
InChI: InChI=1S/C22H27N5OS/c23-19-9-3-1-7-17(19)22(28)24-11-5-6-12-26-13-15-27(16-14-26)21-18-8-2-4-10-20(18)29-25-21/h1-4,7-10H,5-6,11-16,23H2,(H,24,28)
InChIKey: GMDXHLCLNHCEIC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 127912
CAS Number: 155289-31-9
TTD ID: D0C7WO

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 1A receptor (HTR1A)	TTSQIFT	5HT1A_HUMAN	Agonist	[2]
5-HT 2A receptor (HTR2A)	TTJQOD7	5HT2A_HUMAN	Antagonist	[2]
Dopamine D2 receptor (D2R)	TTEX248	DRD2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Psychotic disorder

ICD Disease Classification

6A20-6A25

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	5.70E-01	-0.13	-0.53
Dopamine D2 receptor (D2R)	DTT	DRD2	2.20E-03	-0.51	-1.35

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	1192U90 in animal tests that predict antipsychotic efficacy, anxiolysis, and extrapyramidal side effects. Neuropsychopharmacology. 1996 Sep;15(3):231-42.
2	The pipeline and future of drug development in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):904-22.