ID: ALA2420374

Max Phase: Preclinical

Molecular Formula: C14H17F3O3

Molecular Weight: 290.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCCCC(=O)C(F)(F)F)cc1OC

Standard InChI:  InChI=1S/C14H17F3O3/c1-19-11-8-7-10(9-12(11)20-2)5-3-4-6-13(18)14(15,16)17/h7-9H,3-6H2,1-2H3

Standard InChI Key:  FSLHXZGIBVOWCN-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: 290.28

Molecular Weight (Monoisotopic): 290.1130

AlogP: 3.55

#Rotatable Bonds: 7

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: 4.09

CX LogD: 4.09

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.72

Np Likeness Score: -0.04

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