ID: ALA2420362

Max Phase: Preclinical

Molecular Formula: C12H12F4O

Molecular Weight: 248.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCc1ccc(F)cc1)C(F)(F)F

Standard InChI:  InChI=1S/C12H12F4O/c13-10-7-5-9(6-8-10)3-1-2-4-11(17)12(14,15)16/h5-8H,1-4H2

Standard InChI Key:  OQAYUPFCAZEWKT-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: 248.22

Molecular Weight (Monoisotopic): 248.0824

AlogP: 3.67

#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: 4.55

CX LogD: 4.55

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: -0.54

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