Details of the Drug

General Information of Drug (ID: DMDBI5S)

• Drug Name: Octane-1-sulfonyl fluoride
• Synonyms: octane-1-sulfonyl fluoride; 1-Octanesulfonyl fluoride; 40630-63-5; octanesulfonyl fluoride; 1-Octanesulphonyl fluoride; UNII-8G6E848M0E; EINECS 255-012-0; CHEMBL499569; 8G6E848M0E; n-octane-sulfonyl fluoride; N-octanesulfonylfluoride; AC1Q4OYH; AC1L4QJC; SCHEMBL678663; DTXSID3028009; CTK4I3469; BDBM50247008; ACM40630635

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 196.29
  Logarithm of the Partition Coefficient (xlogp); 3.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C8H17FO2S
  IUPAC Name: octane-1-sulfonyl fluoride
  Canonical SMILES: CCCCCCCCS(=O)(=O)F
  InChI: InChI=1S/C8H17FO2S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3
  InChIKey: HMRWGKIZOBXNRB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 162019
  ChEBI ID: CHEMBL499569
  CAS Number: 40630-63-5
  TTD ID: D04YUA
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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	Inhibitor	[1]
Fatty acid amide hydrolase (FAAH)	TTDP1UC	NOUNIPROTAC	Inhibitor	[1]

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

References

• [1] Monoacylglycerol lipase regulates 2-arachidonoylglycerol action and arachidonic acid levels. Bioorg Med Chem Lett. 2008 Nov 15;18(22):5875-8.