Details of the Drug

General Information of Drug (ID: DMDB5FH)

Drug Name
Pyrazole derivative 27
Synonyms PMID26161824-Compound-39
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 604.9
Logarithm of the Partition Coefficient (xlogp) 7.5
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C29H20Cl3N7S
IUPAC Name
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-(1-phenylcyclopropyl)-1,3,4-thiadiazole
Canonical SMILES
C1CC1(C2=CC=CC=C2)C3=NN=C(S3)C4=NN(C(=C4CN5C=NC=N5)C6=CC=C(C=C6)Cl)C7=C(C=C(C=C7)Cl)Cl
InChI
InChI=1S/C29H20Cl3N7S/c30-20-8-6-18(7-9-20)26-22(15-38-17-33-16-34-38)25(37-39(26)24-11-10-21(31)14-23(24)32)27-35-36-28(40-27)29(12-13-29)19-4-2-1-3-5-19/h1-11,14,16-17H,12-13,15H2
InChIKey
IYLHAOFOPKLWMF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
49865188
TTD ID
D0D5MQ

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.