Details of the Drug

General Information of Drug (ID: DME9CGK)

• Drug Name: Dodecane-1-sulfonyl fluoride
• Synonyms: dodecane-1-sulfonyl fluoride; Dodecanesulfonyl fluoride; CHEMBL97038; dodecyl sulfonyl fluoride; 1-(Fluorosulfonyl)dodecane; SCHEMBL1470419; BDBM50132715

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 252.39
  Logarithm of the Partition Coefficient (xlogp); 5.7
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C12H25FO2S
  IUPAC Name: dodecane-1-sulfonyl fluoride
  Canonical SMILES: CCCCCCCCCCCCS(=O)(=O)F
  InChI: InChI=1S/C12H25FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3
  InChIKey: UVLRFDMRDPQRSM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 18516661
  TTD ID: D0U0CV

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.