ID: ALA2420376

Max Phase: Preclinical

Molecular Formula: C16H15F3O

Molecular Weight: 280.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCc1cccc2ccccc12)C(F)(F)F

Standard InChI:  InChI=1S/C16H15F3O/c17-16(18,19)15(20)11-4-2-7-13-9-5-8-12-6-1-3-10-14(12)13/h1,3,5-6,8-10H,2,4,7,11H2

Standard InChI Key:  SQUJFCBTZIUTSS-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: 280.29

Molecular Weight (Monoisotopic): 280.1075

AlogP: 4.68

#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: 5.40

CX LogD: 5.40

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -0.31

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