ID: ALA204130

Max Phase: Preclinical

Molecular Formula: C20H20O3S

Molecular Weight: 340.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1

Standard InChI:  InChI=1S/C20H20O3S/c1-3-4-5-16-6-11-18(12-7-16)20(21)15-10-17-8-13-19(14-9-17)24(2,22)23/h6-9,11-14H,3-5H2,1-2H3

Standard InChI Key:  HTAZPWPKCWAZQP-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: 340.44

Molecular Weight (Monoisotopic): 340.1133

AlogP: 3.67

#Rotatable Bonds: 5

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: 4.59

CX LogD: 4.59

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -0.54

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