Details of the Drug

General Information of Drug (ID: DMOY8UA)

Drug Name
GR-175737
Synonyms
GR-175737; CHEMBL276798; GR 175737; SCHEMBL195040; GTPL1243; BDBM50070213; 3-[(4-chlorophenyl)methyl]-5-[2-(3H-imidazol-4-yl)ethyl]-1,2,4-oxadiazole; GR175737; L015003; 3-(4-Chloro-benzyl)-5-[2-(1H-imidazol-4-yl)-ethyl]-[1,2,4]oxadiazole; 1,2,4-Oxadiazole, 3-((4-chlorophenyl)methyl)-5-(2-(1H-imidazol-4-yl)ethyl)-; 203874-78-6
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 288.73
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H13ClN4O
IUPAC Name
3-[(4-chlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-oxadiazole
Canonical SMILES
C1=CC(=CC=C1CC2=NOC(=N2)CCC3=CN=CN3)Cl
InChI
InChI=1S/C14H13ClN4O/c15-11-3-1-10(2-4-11)7-13-18-14(20-19-13)6-5-12-8-16-9-17-12/h1-4,8-9H,5-7H2,(H,16,17)
InChIKey
CPOUJACQGWJJQB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9838905
CAS Number
176860-26-7
TTD ID
D0N2CN

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 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H3 receptor (H3R) DTT HRH3 2.63E-01 0.06 0.23
Histamine H3 receptor (H3R) DTT HRH3 6.11E-01 -0.08 -0.69
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New acetylene based histamine H3 receptor antagonists derived from the marine natural product verongamine. Bioorg Med Chem Lett. 1998 May 19;8(10):1133-8.