Details of the Drug

General Information of Drug (ID: DM0VOY9)

Drug Name
Pyridotriazolopyrimidine derivative 2
Synonyms PMID26161824-Compound-145
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) 464.3
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H19Cl2N5O
IUPAC Name
7-tert-butyl-11-(2-chlorophenyl)-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
Canonical SMILES
CC(C)(C)C1=NC2=NC(=C(C=C2C3=NNC(=O)N31)C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl
InChI
InChI=1S/C24H19Cl2N5O/c1-24(2,3)22-28-20-17(21-29-30-23(32)31(21)22)12-16(13-8-10-14(25)11-9-13)19(27-20)15-6-4-5-7-18(15)26/h4-12H,1-3H3,(H,30,32)
InChIKey
RCDDRZOJAVJMCL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25098092
ChEBI ID
CHEMBL466711
TTD ID
D0V0UW
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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]
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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.