ID: ALA1098410

Max Phase: Preclinical

Molecular Formula: C20H27F5O2

Molecular Weight: 394.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCc1ccc(OCCCC(=O)C(F)(F)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C20H27F5O2/c1-2-3-4-5-6-7-9-16-11-13-17(14-12-16)27-15-8-10-18(26)19(21,22)20(23,24)25/h11-14H,2-10,15H2,1H3

Standard InChI Key:  PVPJKZYVOHACJL-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: 394.42

Molecular Weight (Monoisotopic): 394.1931

AlogP: 6.52

#Rotatable Bonds: 13

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.61

CX LogD: 7.61

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.28

Np Likeness Score: -0.29

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