ID: ALA184464

Max Phase: Preclinical

Molecular Formula: C12H15NO4S

Molecular Weight: 269.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OCCC1NS(=O)(=O)CCc1ccccc1

Standard InChI:  InChI=1S/C12H15NO4S/c14-12-11(6-8-17-12)13-18(15,16)9-7-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2

Standard InChI Key:  PWOYPKXAFMTVTA-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: 269.32

Molecular Weight (Monoisotopic): 269.0722

AlogP: 0.46

#Rotatable Bonds: 5

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.48

CX Basic pKa:

CX LogP: 0.58

CX LogD: 0.55

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -0.68

References

1. Castang S, Chantegrel B, Deshayes C, Dolmazon R, Gouet P, Haser R, Reverchon S, Nasser W, Hugouvieux-Cotte-Pattat N, Doutheau A..  (2004)  N-Sulfonyl homoserine lactones as antagonists of bacterial quorum sensing.,  14  (20): [PMID:15380216] [10.1016/j.bmcl.2004.07.088]

2. Chbib C..  (2020)  Impact of the structure-activity relationship of AHL analogues on quorum sensing in Gram-negative bacteria.,  28  (3): [PMID:31918952] [10.1016/j.bmc.2019.115282]

Source

Source(1):

• Scientific Literature