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]
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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

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]

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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.