Details of the Drug

General Information of Drug (ID: DMTO95J)

Drug Name
PMID26161824C70
Synonyms GTPL8706
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 524.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H23Cl2N5O3
IUPAC Name
5-[4-(4-cyanobut-1-ynyl)phenyl]-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-N-morpholin-4-ylpyrazole-3-carboxamide
Canonical SMILES
C1COCCN1NC(=O)C2=NN(C(=C2CO)C3=CC=C(C=C3)C#CCCC#N)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C26H23Cl2N5O3/c27-20-9-10-23(22(28)16-20)33-25(19-7-5-18(6-8-19)4-2-1-3-11-29)21(17-34)24(30-33)26(35)31-32-12-14-36-15-13-32/h5-10,16,34H,1,3,12-15,17H2,(H,31,35)
InChIKey
VQXIVPLXEIZJTH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46894021
TTD ID
D0M4UK

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 Discovery agent
ICD Disease Classification N.A.
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.