ID: ALA204769

Max Phase: Preclinical

Molecular Formula: C19H18O3S

Molecular Weight: 326.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H18O3S/c1-14(2)16-7-9-17(10-8-16)19(20)13-6-15-4-11-18(12-5-15)23(3,21)22/h4-5,7-12,14H,1-3H3

Standard InChI Key:  FDFDPHXLYVUUEH-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: 326.42

Molecular Weight (Monoisotopic): 326.0977

AlogP: 3.45

#Rotatable Bonds: 3

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: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -0.68

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