Details of the Drug

General Information of Drug (ID: DM3DOI7)

Drug Name
LY320954
Synonyms PDSP2_001613; PDSP1_001629; LY-320954
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 382.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H26N4O3
IUPAC Name
2-[(Z)-[4-[(3-hydroxy-4-propanoyl-2-propylphenyl)methoxy]phenyl]methylideneamino]guanidine
Canonical SMILES
CCCC1=C(C=CC(=C1O)C(=O)CC)COC2=CC=C(C=C2)/C=N\\N=C(N)N
InChI
InChI=1S/C21H26N4O3/c1-3-5-17-15(8-11-18(20(17)27)19(26)4-2)13-28-16-9-6-14(7-10-16)12-24-25-21(22)23/h6-12,27H,3-5,13H2,1-2H3,(H4,22,23,25)/b24-12-
InChIKey
TUJFUBGJRSXFHG-MSXFZWOLSA-N
Cross-matching ID
PubChem CID
56947078
TTD ID
D0L0SF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_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
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
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: 182).
2 A novel class of 5-HT2A receptor antagonists: aryl aminoguanidines. Life Sci. 1996;59(15):1259-68.