ID: ALA2420371

Max Phase: Preclinical

Molecular Formula: C18H17F5O2

Molecular Weight: 360.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc(CCCCC(=O)C(F)(F)C(F)(F)F)ccc2c1

Standard InChI:  InChI=1S/C18H17F5O2/c1-25-15-9-8-13-10-12(6-7-14(13)11-15)4-2-3-5-16(24)17(19,20)18(21,22)23/h6-11H,2-5H2,1H3

Standard InChI Key:  NPVPQQBVEIPRBS-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: 360.32

Molecular Weight (Monoisotopic): 360.1149

AlogP: 5.33

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.94

CX LogD: 5.94

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -0.14

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