Details of the Drug

General Information of Drug (ID: DM0O8KR)

Drug Name
E55888
Synonyms E-55888; E 55888
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): 0 Molecular Weight (mw) 257.37
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H23N3
IUPAC Name
N,N-dimethyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine
Canonical SMILES
CC1=C(C(=NN1C)C)C2=CC=CC(=C2)CCN(C)C
InChI
InChI=1S/C16H23N3/c1-12-16(13(2)19(5)17-12)15-8-6-7-14(11-15)9-10-18(3)4/h6-8,11H,9-10H2,1-5H3
InChIKey
MFUWRMRKXKCSPL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24825775
CAS Number
1034142-33-0
TTD ID
D03TSY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 7 receptor (HTR7) TTO9X1H 5HT7R_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 Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 7 receptor (HTR7) DTT HTR7 9.79E-01 -0.08 -0.32
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: 3929).
2 5-HT7 receptor activation inhibits mechanical hypersensitivity secondary to capsaicin sensitization in mice. Pain. 2009 Feb;141(3):239-47.