ID: ALA1096057

Max Phase: Preclinical

Molecular Formula: C13H12F6O

Molecular Weight: 298.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C(F)CCCc1ccccc1)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C13H12F6O/c14-10(11(20)12(15,16)13(17,18)19)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

Standard InChI Key:  NOYVSSPMDRUWCC-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: 4.11

#Rotatable Bonds: 6

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: 5.13

CX LogD: 5.13

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -0.34

References

1. Kokotos G, Hsu YH, Burke JE, Baskakis C, Kokotos CG, Magrioti V, Dennis EA..  (2010)  Potent and selective fluoroketone inhibitors of group VIA calcium-independent phospholipase A2.,  53  (9): [PMID:20369880] [10.1021/jm901872v]

Source

Source(1):

• Scientific Literature