Details of the Drug

General Information of Drug (ID: DMXV379)

Drug Name
HTS-00798
Synonyms
HTS-00798; CHEMBL380201; AC1MDE1P; Maybridge1_004268; MLS000850034; AC1Q78S6; HMS553J24; MolPort-001-806-570; ZINC119025; HMS2791J06; BDBM50191461; AKOS008398059; CCG-233002; MCULE-4306598933; SMR000456052; 1-(4-fluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone; 1-(4-fluorophenyl)-2-(1-(4-hydroxyphenyl)-1H-tetrazol-5-ylthio)ethanone; 1-(4-fluorophenyl)-2-{[1-(4-hydroxyphenyl)-1H-1,2,3,4-tetraazol-5-yl]thio}ethan-1-one
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): 0 Molecular Weight (mw) 330.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C15H11FN4O2S
IUPAC Name
1-(4-fluorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
Canonical SMILES
C1=CC(=CC=C1C(=O)CSC2=NN=NN2C3=CC=C(C=C3)O)F
InChI
InChI=1S/C15H11FN4O2S/c16-11-3-1-10(2-4-11)14(22)9-23-15-17-18-19-20(15)12-5-7-13(21)8-6-12/h1-8,21H,9H2
InChIKey
WROGOTHXLJWPOD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2809808
TTD ID
D0H6OO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fatty acid amide hydrolase (FAAH) TTDP1UC NOUNIPROTAC Inhibitor [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
Fatty acid amide hydrolase (FAAH) DTT NO-GeName 2.65E-01 0.02 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Fatty acid amide hydrolase inhibitors from virtual screening of the endocannabinoid system. J Med Chem. 2006 Jul 27;49(15):4650-6.