ID: ALA1098863

Max Phase: Preclinical

Molecular Formula: C14H13F7O

Molecular Weight: 330.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C14H13F7O/c15-12(16,13(17,18)14(19,20)21)11(22)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Standard InChI Key:  NMUIQUHZCADKGT-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: 330.24

Molecular Weight (Monoisotopic): 330.0855

AlogP: 4.80

#Rotatable Bonds: 7

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: 5.81

CX LogD: 5.81

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -0.28

References

1. Kokotos G, Hsu YH, Burke JE, Baskakis C, Kokotos CG, Magrioti V, Dennis EA..  (2010)  Potent and selective fluoroketone inhibitors of group VIA calcium-independent phospholipase A2.,  53  (9): [PMID:20369880] [10.1021/jm901872v]

Source

Source(1):

• Scientific Literature