ID: ALA371191

Max Phase: Preclinical

Molecular Formula: C17H14O4S

Molecular Weight: 314.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C17H14O4S/c1-21-15-8-6-14(7-9-15)17(18)12-5-13-3-10-16(11-4-13)22(2,19)20/h3-4,6-11H,1-2H3

Standard InChI Key:  LMOLTVREAPCOOR-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: 314.36

Molecular Weight (Monoisotopic): 314.0613

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 60.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.59

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.65

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