ID: ALA3818565

Max Phase: Preclinical

Molecular Formula: C12H11F5OS

Molecular Weight: 298.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSCCc1ccccc1)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C12H11F5OS/c13-11(14,12(15,16)17)10(18)8-19-7-6-9-4-2-1-3-5-9/h1-5H,6-8H2

Standard InChI Key:  WVDLPULPHWVAME-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: 298.28

Molecular Weight (Monoisotopic): 298.0451

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.75

CX Basic pKa:

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -0.88

References

1. Mouchlis VD, Limnios D, Kokotou MG, Barbayianni E, Kokotos G, McCammon JA, Dennis EA..  (2016)  Development of Potent and Selective Inhibitors for Group VIA Calcium-Independent Phospholipase A2 Guided by Molecular Dynamics and Structure-Activity Relationships.,  59  (9): [PMID:27087127] [10.1021/acs.jmedchem.6b00377]

Source

Source(1):

• Scientific Literature