ID: ALA205080

Max Phase: Preclinical

Molecular Formula: C21H16O4S

Molecular Weight: 364.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c2ccccc12

Standard InChI:  InChI=1S/C21H16O4S/c1-25-21-14-12-18(17-5-3-4-6-19(17)21)20(22)13-9-15-7-10-16(11-8-15)26(2,23)24/h3-8,10-12,14H,1-2H3

Standard InChI Key:  TWMGTCHWKABTMI-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: 364.42

Molecular Weight (Monoisotopic): 364.0769

AlogP: 3.49

#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: 3.58

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -0.61

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