ID: ALA2420360

Max Phase: Preclinical

Molecular Formula: C17H15F5O

Molecular Weight: 330.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H15F5O/c18-16(19,17(20,21)22)15(23)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:  BFEJPZUFQWFGSU-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: 330.30

Molecular Weight (Monoisotopic): 330.1043

AlogP: 5.32

#Rotatable Bonds: 6

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: 6.10

CX LogD: 6.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.52

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