Details of the Drug

General Information of Drug (ID: DMSHYQ3)

Drug Name
HQL-79
Synonyms HQL79; HQL 79
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) 377.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H27N5O
IUPAC Name
4-benzhydryloxy-1-[3-(2H-tetrazol-5-yl)propyl]piperidine
Canonical SMILES
C1CN(CCC1OC(C2=CC=CC=C2)C3=CC=CC=C3)CCCC4=NNN=N4
InChI
InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
InChIKey
TZQGXAHOROZEKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6540277
CAS Number
162641-16-9
DrugBank ID
DB07917
TTD ID
D0PI1C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutathione-dependent PGD synthase (HPGDS) TTCYE56 HPGDS_HUMAN Inhibitor [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
Glutathione-dependent PGD synthase (HPGDS) DTT HPGDS 1.63E-05 0.34 0.71
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: 6662).
2 Structural and functional characterization of HQL-79, an orally selective inhibitor of human hematopoietic prostaglandin D synthase. J Biol Chem. 2006 Jun 2;281(22):15277-86.