ID: ALA2420373

Max Phase: Preclinical

Molecular Formula: C15H17F5O3

Molecular Weight: 340.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCCCC(=O)C(F)(F)C(F)(F)F)c(OC)c1

Standard InChI:  InChI=1S/C15H17F5O3/c1-22-11-8-7-10(12(9-11)23-2)5-3-4-6-13(21)14(16,17)15(18,19)20/h7-9H,3-6H2,1-2H3

Standard InChI Key:  XFXSRFOZIZVDNU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 340.29

Molecular Weight (Monoisotopic): 340.1098

AlogP: 4.18

#Rotatable Bonds: 8

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: -0.13

References

1. Magrioti V, Nikolaou A, Smyrniotou A, Shah I, Constantinou-Kokotou V, Dennis EA, Kokotos G..  (2013)  New potent and selective polyfluoroalkyl ketone inhibitors of GVIA calcium-independent phospholipase A2.,  21  (18): [PMID:23916152] [10.1016/j.bmc.2013.07.010]

Source

Source(1):

• Scientific Literature