Details of the Drug

General Information of Drug (ID: DM5ZEPD)

Drug Name
SCH79687
Synonyms CHEMBL366977; 224585-45-9; SCHEMBL7860131; BDBM86188; DTXSID20430941; SCH 79687; PDSP1_001301; SCH-79687; PDSP2_001285; L018853
Indication
Disease Entry ICD 11 Status REF
Central nervous system disease 8A04-8D87 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 375.2
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C18H16Cl2N4O
IUPAC Name
1-(3,5-dichlorophenyl)-3-[[4-(1H-imidazol-5-ylmethyl)phenyl]methyl]urea
Canonical SMILES
C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)NC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H16Cl2N4O/c19-14-6-15(20)8-16(7-14)24-18(25)22-9-13-3-1-12(2-4-13)5-17-10-21-11-23-17/h1-4,6-8,10-11H,5,9H2,(H,21,23)(H2,22,24,25)
InChIKey
CXNCQFJNXQAFND-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9801743
CAS Number
224585-45-9
TTD ID
D07KTP

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

Molecular Expression Atlas of This Drug

The Studied Disease Central nervous system disease
ICD Disease Classification 8A04-8D87
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 The histamine H3 receptor: from gene cloning to H3 receptor drugs. Nat Rev Drug Discov. 2005 Feb;4(2):107-20.