ID: ALA3818590

Max Phase: Preclinical

Molecular Formula: C12H13F3O2S

Molecular Weight: 278.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C12H13F3O2S/c1-17-10-4-2-9(3-5-10)6-7-18-8-11(16)12(13,14)15/h2-5H,6-8H2,1H3

Standard InChI Key:  UTAIXHSCVMKBTQ-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: 278.30

Molecular Weight (Monoisotopic): 278.0588

AlogP: 3.10

#Rotatable Bonds: 6

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: 9.86

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.85

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