Details of the Drug

General Information of Drug (ID: DMEJU1L)

Drug Name

Ipsapirone

Synonyms

IPSAPIRONE; 95847-70-4; Ipsapironum [Latin]; Ipsapirona [Spanish]; Ipsapirone [INN:BAN]; UNII-6J9B11MN0K; C19H23N5O3S; 2-[4-[4-(2-PYRIMIDINYL)-1-PIPERAZINYL]BUTYL]-1,2-BENZISOTHIAZOL-3(2H)-ONE-1,1-DIOXIDE; BRN 5486134; CHEMBL8412; 6J9B11MN0K; NCGC00025315-01; DSSTox_CID_25688; 2-(4-(4-(2-Pyrimidinyl)-1-piperazinyl)butyl)-1,2-benzisothiazol-3(2H)-one 1,1-dioxide; DSSTox_RID_81060; DSSTox_GSID_45688; Ipsapironum; Ipsapirona; 1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

401.5

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C19H23N5O3S
IUPAC Name: 1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
Canonical SMILES: C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4
InChI: InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
InChIKey: TZJUVVIWVWFLCD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 56971
ChEBI ID: CHEBI:93578
CAS Number: 95847-70-4
TTD ID: D02FNU

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
5-HT 1A receptor (HTR1A)	DTT	HTR1A	2.18E-01	-0.11	-0.51

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 42).
2	Chronic voluntary ethanol intake hypersensitizes 5-HT(1A) autoreceptors in C57BL/6J mice. J Neurochem. 2008 Dec;107(6):1660-70.