Details of the Drug

General Information of Drug (ID: DMJN3BA)

Drug Name
Zalospirone
Synonyms Zalospirone hydrochloride; Wy-47846
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) 419.5
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H29N5O2
IUPAC Name
(1S,2S,6R,7R,8R,11S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
Canonical SMILES
C1CN(CCN1CCCCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]5[C@H]4C=C5)C6=NC=CC=N6
InChI
InChI=1S/C24H29N5O2/c30-22-20-18-6-7-19(17-5-4-16(17)18)21(20)23(31)29(22)11-2-1-10-27-12-14-28(15-13-27)24-25-8-3-9-26-24/h3-9,16-21H,1-2,10-15H2/t16-,17+,18-,19+,20-,21+
InChIKey
AERLHOTUXIJQFV-RCPZPFRWSA-N
Cross-matching ID
PubChem CID
163925
CAS Number
114298-18-9
TTD ID
D0OP8W

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]
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: 58).
2 The serotonin 5-HT receptor agonist tandospirone improves executive function in common marmosets. Behav Brain Res. 2015 Jul 1;287:120-6.