Details of the Drug

General Information of Drug (ID: DMKTLSD)

Drug Name

S-15535

Synonyms

4-(Benzodioxan-5-yl)-1-(indan-2-yl)piperazine; S15535; 146998-34-7; S 15535; 1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1h-inden-2-yl)-piperazine; 1-(2,3-dihydro-1H-inden-2-yl)-4-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)piperazine; Piperazine,1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)-; 1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine; PDSP1_000559; ACMC-20ehn1; [3H]S-15535; GTPL26; GTPL32; AC1L31KI; CHEMBL49247; SCHEMBL1650175; CTK4C5212; BDBM82564; ZINC16050; 1-(1,4-Benzodioxan-5-yl)-4-(indan-2-yl)piperazine

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

336.4

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H24N2O2
IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine
Canonical SMILES: C1CN(CCN1C2CC3=CC=CC=C3C2)C4=C5C(=CC=C4)OCCO5
InChI: InChI=1S/C21H24N2O2/c1-2-5-17-15-18(14-16(17)4-1)22-8-10-23(11-9-22)19-6-3-7-20-21(19)25-13-12-24-20/h1-7,18H,8-15H2
InChIKey: QJPPEMXOOWNICQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 132787
CAS Number: 146998-34-7
TTD ID: D0P2QO

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	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

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

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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: 26).
2	S 15535, a benzodioxopiperazine acting as presynaptic agonist and postsynaptic 5-HT1A receptor antagonist, prevents the impairment of spatial learning caused by intrahippocampal scopolamine. Br J Pharmacol. 1999 Nov;128(6):1207-14.