ID: ALA3819272

Max Phase: Preclinical

Molecular Formula: C15H13F3OS

Molecular Weight: 298.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSCCc1ccc2ccccc2c1)C(F)(F)F

Standard InChI:  InChI=1S/C15H13F3OS/c16-15(17,18)14(19)10-20-8-7-11-5-6-12-3-1-2-4-13(12)9-11/h1-6,9H,7-8,10H2

Standard InChI Key:  POBVYEBSXSZPDT-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: 298.33

Molecular Weight (Monoisotopic): 298.0639

AlogP: 4.25

#Rotatable Bonds: 5

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: 9.86

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.75

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