ID: ALA2420354

Max Phase: Preclinical

Molecular Formula: C13H13F3O3

Molecular Weight: 274.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCc1ccc2c(c1)OCO2)C(F)(F)F

Standard InChI:  InChI=1S/C13H13F3O3/c14-13(15,16)12(17)4-2-1-3-9-5-6-10-11(7-9)19-8-18-10/h5-7H,1-4,8H2

Standard InChI Key:  XBKSOOARQSOOET-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: 274.24

Molecular Weight (Monoisotopic): 274.0817

AlogP: 3.26

#Rotatable Bonds: 5

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: 0.02

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