Details of the Drug

General Information of Drug (ID: DMHVJZ6)

Drug Name
SAM-531
Synonyms PF-05212365; PF-5212365; WAY-262531; 5-HT6 receptor antagonist (Alzheimer's disease, schizophrenia), Pfizer
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 2 [1]
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) 4.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H23N3O3S
IUPAC Name
N,N-dimethyl-3-[(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)oxy]propan-1-amine
Canonical SMILES
CN(C)CCCOC1=CC2=C(NN=C2C=C1)S(=O)(=O)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H23N3O3S/c1-25(2)13-6-14-28-17-11-12-20-19(15-17)22(24-23-20)29(26,27)21-10-5-8-16-7-3-4-9-18(16)21/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,23,24)
InChIKey
NXQGEDVQXVTCDA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16071605
CAS Number
925448-93-7
DrugBank ID
DB12229
TTD ID
D0V4ZQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 6 receptor (HTR6) TTJS8PY 5HT6R_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 Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 6 receptor (HTR6) DTT HTR6 1.23E-05 -0.12 -0.71
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: 7356).
2 Activation of 5-HT6 receptors modulates sleep-wake activity and hippocampal theta oscillation. ACS Chem Neurosci. 2013 Jan 16;4(1):191-9.