ID: ALA1095538

Max Phase: Preclinical

Molecular Formula: C15H15F7O

Molecular Weight: 344.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C15H15F7O/c16-13(17,14(18,19)15(20,21)22)12(23)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2

Standard InChI Key:  NRRQKXKMHJAKGZ-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: 344.27

Molecular Weight (Monoisotopic): 344.1011

AlogP: 5.19

#Rotatable Bonds: 8

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -0.22

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