Details of the Drug

General Information of Drug (ID: DMZLNAP)

• Drug Name: 1-(4-fluorophenyl)-2-(phenylsulfonyl)ethanone
• Synonyms: CHEMBL238832; 41024-58-2; Ethanone, 1-(4-fluorophenyl)-2-(phenylsulfonyl)-; 1-(4-fluorophenyl)-2-(phenylsulfonyl)-1-ethanone; 1-(4-fluorophenyl)-2-(phenylsulfonyl)ethanone; AC1LS74Y; CTK1D4107; DTXSID90363277; MolPort-002-876-867; ZINC1396918; BDBM50212525; AKOS005098035; MCULE-9386710722; 7H-334S; KS-00001Z92; 4'-Fluoro-alpha-(phenylsulfonyl)acetophenone; 2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanone

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); 278.3
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C14H11FO3S
  IUPAC Name: 2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanone
  Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)CC(=O)C2=CC=C(C=C2)F
  InChI: InChI=1S/C14H11FO3S/c15-12-8-6-11(7-9-12)14(16)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2
  InChIKey: FCXNRTNBPQUTBL-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 1483401
  CAS Number: 41024-58-2
  TTD ID: D0P7RN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	TTN7BL9	DHI1_HUMAN	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
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)	DTT	HSD11B1	2.03E-01	-0.01	-0.08

References

• [1] beta-Keto sulfones as inhibitors of 11beta-hydroxysteroid dehydrogenase type I and the mechanism of action. Bioorg Med Chem. 2007 Jul 1;15(13):4396-405.