ID: ALA362923

Max Phase: Preclinical

Molecular Formula: C17H11NO3S

Molecular Weight: 309.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C17H11NO3S/c1-22(20,21)16-9-4-13(5-10-16)6-11-17(19)15-7-2-14(12-18)3-8-15/h2-5,7-10H,1H3

Standard InChI Key:  SOAPFIVAYXWGKD-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: 309.35

Molecular Weight (Monoisotopic): 309.0460

AlogP: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 75.00

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: 2.60

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -0.93

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