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]
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) 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: 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.