Details of the Drug

General Information of Drug (ID: DM45NF1)

Drug Name
1,1,1,2,2,3,3-heptafluoro-8-phenyloctan-4-ol
Synonyms SCHEMBL13498528
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): 1 Molecular Weight (mw) 332.26
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C14H15F7O
IUPAC Name
1,1,1,2,2,3,3-heptafluoro-8-phenyloctan-4-ol
Canonical SMILES
C1=CC=C(C=C1)CCCCC(C(C(C(F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C14H15F7O/c15-12(16,13(17,18)14(19,20)21)11(22)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11,22H,4-5,8-9H2
InChIKey
JTXDZUWPNVVKQF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25137230
TTD ID
D0UV2N

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytosolic phospholipase A2 (GIVA cPLA2) TTT1JVS PA24A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Potent and selective fluoroketone inhibitors of group VIA calcium-independent phospholipase A2. J Med Chem. 2010 May 13;53(9):3602-10.