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
  CAS Number: 40630-63-5
  TTD ID: D04YUA

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.