ID: ALA204203

Max Phase: Preclinical

Molecular Formula: C20H14O3S

Molecular Weight: 334.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(C#CC(=O)c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C20H14O3S/c1-24(22,23)17-12-9-15(10-13-17)11-14-20(21)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,12-13H,1H3

Standard InChI Key:  SVTVRSOEVPGOAD-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: 334.40

Molecular Weight (Monoisotopic): 334.0664

AlogP: 3.48

#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: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.81

References

1. 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