Details of the Drug

General Information of Drug (ID: DM63128)

Drug Name
Phenylsulfonyl derivative 2
Synonyms PMID29334795-Compound-47
Indication
Disease Entry ICD 11 Status REF
Central nervous system disease 8A04-8D87 Patented [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) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H27N3O2S
IUPAC Name
N-(4-benzoyl-2,3-dihydro-1,4-benzothiazin-6-yl)-4-pyrrolidin-1-ylbutanamide
Canonical SMILES
C1CCN(C1)CCCC(=O)NC2=CC3=C(C=C2)SCCN3C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H27N3O2S/c27-22(9-6-14-25-12-4-5-13-25)24-19-10-11-21-20(17-19)26(15-16-29-21)23(28)18-7-2-1-3-8-18/h1-3,7-8,10-11,17H,4-6,9,12-16H2,(H,24,27)
InChIKey
NSMKNQYJLDRTTI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
89588522
TTD ID
D04DUF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H3 receptor (H3R) TT9JNIC HRH3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Central nervous system disease
ICD Disease Classification 8A04-8D87
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 3.62E-02 -0.09 -0.22
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Progress in the development of histamine H3 receptor antagonists/inverse agonists: a patent review (2013-2017).Expert Opin Ther Pat. 2018 Mar;28(3):175-196.