ID: ALA2420364

Max Phase: Preclinical

Molecular Formula: C13H12F6O

Molecular Weight: 298.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCc1ccc(C(F)(F)F)cc1)C(F)(F)F

Standard InChI:  InChI=1S/C13H12F6O/c14-12(15,16)10-7-5-9(6-8-10)3-1-2-4-11(20)13(17,18)19/h5-8H,1-4H2

Standard InChI Key:  SFTVOWSLBVCKFI-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: 298.23

Molecular Weight (Monoisotopic): 298.0792

AlogP: 4.55

#Rotatable Bonds: 5

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.45

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