ID: ALA204795

Max Phase: Preclinical

Molecular Formula: C18H14O5S

Molecular Weight: 342.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C18H14O5S/c1-23-18(20)15-8-6-14(7-9-15)17(19)12-5-13-3-10-16(11-4-13)24(2,21)22/h3-4,6-11H,1-2H3

Standard InChI Key:  LSHKKTLXXOBXIY-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: 342.37

Molecular Weight (Monoisotopic): 342.0562

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 77.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.48

Np Likeness Score: -0.55

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