Details of the Drug

General Information of Drug (ID: DMCJ86U)

Drug Name
S26131
Synonyms S 26131; S-26131
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 498.6
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C31H34N2O4
IUPAC Name
N-[2-[7-[3-[8-(2-acetamidoethyl)naphthalen-2-yl]oxypropoxy]naphthalen-1-yl]ethyl]acetamide
Canonical SMILES
CC(=O)NCCC1=CC=CC2=C1C=C(C=C2)OCCCOC3=CC4=C(C=CC=C4CCNC(=O)C)C=C3
InChI
InChI=1S/C31H34N2O4/c1-22(34)32-16-14-26-8-3-6-24-10-12-28(20-30(24)26)36-18-5-19-37-29-13-11-25-7-4-9-27(31(25)21-29)15-17-33-23(2)35/h3-4,6-13,20-21H,5,14-19H2,1-2H3,(H,32,34)(H,33,35)
InChIKey
NSXBZYDTTKLTOH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9870523
TTD ID
D0R5JD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Melatonin receptor type 1A (MTNR1A) TT0WAIE MTR1A_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Melatonin receptor type 1A (MTNR1A) DTT MTNR1A 5.71E-01 -0.08 -0.54
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: 1362).
2 New selective ligands of human cloned melatonin MT1 and MT2 receptors. Naunyn Schmiedebergs Arch Pharmacol. 2003 Jun;367(6):553-61.