ID: ALA1097047

Max Phase: Preclinical

Molecular Formula: C18H15F7O

Molecular Weight: 380.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCCc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C18H15F7O/c19-16(20,17(21,22)18(23,24)25)15(26)8-4-1-5-12-9-10-13-6-2-3-7-14(13)11-12/h2-3,6-7,9-11H,1,4-5,8H2

Standard InChI Key:  PZYDQXUAGAKNNI-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: 380.30

Molecular Weight (Monoisotopic): 380.1011

AlogP: 5.95

#Rotatable Bonds: 7

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: 6.80

CX LogD: 6.80

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.23

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