ID: ALA197573

Max Phase: Preclinical

Molecular Formula: C16H10F2O3S

Molecular Weight: 320.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1

Standard InChI:  InChI=1S/C16H10F2O3S/c1-22(20,21)13-6-2-11(3-7-13)4-9-16(19)12-5-8-14(17)15(18)10-12/h2-3,5-8,10H,1H3

Standard InChI Key:  ZYQKSSGGSWACEA-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: 320.32

Molecular Weight (Monoisotopic): 320.0319

AlogP: 2.60

#Rotatable Bonds: 2

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.38

References

1. Rao PN, Chen QH, Knaus EE..  (2005)  Synthesis and biological evaluation of 1,3-diphenylprop-2-yn-1-ones as dual inhibitors of cyclooxygenases and lipoxygenases.,  15  (21): [PMID:16143531] [10.1016/j.bmcl.2005.07.036]

2. Rao PN, Chen QH, Knaus EE..  (2006)  Synthesis and structure-activity relationship studies of 1,3-diarylprop-2-yn-1-ones: dual inhibitors of cyclooxygenases and lipoxygenases.,  49  (5): [PMID:16509583] [10.1021/jm0510474]

Source

Source(1):

• Scientific Literature