ID: ALA3818981

Max Phase: Preclinical

Molecular Formula: C13H13F5O2S

Molecular Weight: 328.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCSCC(=O)C(F)(F)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C13H13F5O2S/c1-20-10-4-2-9(3-5-10)6-7-21-8-11(19)12(14,15)13(16,17)18/h2-5H,6-8H2,1H3

Standard InChI Key:  JBJRTBFJHMCXSW-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: 328.30

Molecular Weight (Monoisotopic): 328.0556

AlogP: 3.74

#Rotatable Bonds: 7

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.75

CX Basic pKa:

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -0.79

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