Details of the Drug

General Information of Drug (ID: DMPRTVX)

Drug Name
JB 98064
Synonyms JB-98064
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): 1 Molecular Weight (mw) 350.9
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H31ClN4
IUPAC Name
1-[(4-chlorophenyl)methyl]-1-(7-pyrrolidin-1-ylheptyl)guanidine
Canonical SMILES
C1CCN(C1)CCCCCCCN(CC2=CC=C(C=C2)Cl)C(=N)N
InChI
InChI=1S/C19H31ClN4/c20-18-10-8-17(9-11-18)16-24(19(21)22)15-5-3-1-2-4-12-23-13-6-7-14-23/h8-11H,1-7,12-16H2,(H3,21,22)
InChIKey
ZRIVDXCYPBUSKL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10810249
CAS Number
485812-42-8
TTD ID
D09NSH

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 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
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 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: 1262).
2 Characteristics of recombinantly expressed rat and human histamine H3 receptors. Eur J Pharmacol. 2002 Oct 18;453(1):33-41.