ID: ALA2420366

Max Phase: Preclinical

Molecular Formula: C13H15F3O2

Molecular Weight: 260.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCCCC(=O)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C13H15F3O2/c1-18-11-8-6-10(7-9-11)4-2-3-5-12(17)13(14,15)16/h6-9H,2-5H2,1H3

Standard InChI Key:  DWJJGZOGAIDEGP-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: 260.25

Molecular Weight (Monoisotopic): 260.1024

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.19

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]

2.  (2015)  Fatty acid amide hydrolase inhibitors, 

Source

Source(2):

• Scientific Literature
• BindingDB Database