Details of the Drug

General Information of Drug (ID: DMKHF39)

Drug Name
1,2,3-triazole derivative 1
Synonyms PMID26161824-Compound-90
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 473.2
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H17Cl4N3O2
IUPAC Name
butyl 2-[4,5-bis(2,4-dichlorophenyl)triazol-2-yl]acetate
Canonical SMILES
CCCCOC(=O)CN1N=C(C(=N1)C2=C(C=C(C=C2)Cl)Cl)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C20H17Cl4N3O2/c1-2-3-8-29-18(28)11-27-25-19(14-6-4-12(21)9-16(14)23)20(26-27)15-7-5-13(22)10-17(15)24/h4-7,9-10H,2-3,8,11H2,1H3
InChIKey
JHYLDWFPNBXQGK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44571486
TTD ID
D0S3RX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cannabinoid receptor 1 (CB1) TT6OEDT CNR1_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 Obesity
ICD Disease Classification 5B81
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Cannabinoid receptor 1 (CB1) DTT CNR1 5.59E-02 -0.22 -0.45
Cannabinoid receptor 1 (CB1) DTT CNR1 7.68E-01 -0.06 -0.46
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A comprehensive patents review on cannabinoid 1 receptor antagonists as antiobesity agents. Expert Opin Ther Pat. 2015 Oct;25(10):1093-116.