Details of the Drug

General Information of Drug (ID: DM6SM4N)

Drug Name
UR-PG55B
Synonyms CHEMBL513883; UR-PG55B; GTPL1202; BDBM50413176
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) 411.4
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H23F2N5O
IUPAC Name
3,3-bis(4-fluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]propanamide
Canonical SMILES
C1=CC(=CC=C1C(CC(=O)NC(=NCCCC2=CN=CN2)N)C3=CC=C(C=C3)F)F
InChI
InChI=1S/C22H23F2N5O/c23-17-7-3-15(4-8-17)20(16-5-9-18(24)10-6-16)12-21(30)29-22(25)27-11-1-2-19-13-26-14-28-19/h3-10,13-14,20H,1-2,11-12H2,(H,26,28)(H3,25,27,29,30)
InChIKey
BRPONMOKDIJLJF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25150704
TTD ID
D0UG1U

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H1 receptor (H1R) TTTIBOJ HRH1_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
Histamine H1 receptor (H1R) DTT HRH1 6.74E-01 0.13 0.43
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: 1202).
2 Probing ligand-specific histamine H1- and H2-receptor conformations with NG-acylated Imidazolylpropylguanidines. J Pharmacol Exp Ther. 2006 Apr;317(1):139-46.