ID: ALA2420369

Max Phase: Preclinical

Molecular Formula: C19H17F5O

Molecular Weight: 356.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCc1ccc(-c2ccccc2)cc1)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C19H17F5O/c20-18(21,19(22,23)24)17(25)9-5-4-6-14-10-12-16(13-11-14)15-7-2-1-3-8-15/h1-3,7-8,10-13H,4-6,9H2

Standard InChI Key:  RXWDHXWQZBZTLT-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: 356.33

Molecular Weight (Monoisotopic): 356.1200

AlogP: 5.83

#Rotatable Bonds: 7

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: -0.25

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