ID: ALA408326

Max Phase: Preclinical

Molecular Formula: C15H29NO4S

Molecular Weight: 319.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCS(=O)(=O)N[C@H]1CCOC1=O

Standard InChI:  InChI=1S/C15H29NO4S/c1-2-3-4-5-6-7-8-9-10-13-21(18,19)16-14-11-12-20-15(14)17/h14,16H,2-13H2,1H3/t14-/m0/s1

Standard InChI Key:  VORQHUVHBIHSJY-AWEZNQCLSA-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: 319.47

Molecular Weight (Monoisotopic): 319.1817

AlogP: 2.75

#Rotatable Bonds: 12

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: 8.63

CX Basic pKa:

CX LogP: 3.00

CX LogD: 2.98

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.44

Np Likeness Score: -0.29

References

1. Mattmann ME, Geske GD, Worzalla GA, Chandler JR, Sappington KJ, Greenberg EP, Blackwell HE..  (2008)  Synthetic ligands that activate and inhibit a quorum-sensing regulator in Pseudomonas aeruginosa.,  18  (10): [PMID:18083553] [10.1016/j.bmcl.2007.11.095]

2. Boursier ME, Manson DE, Combs JB, Blackwell HE..  (2018)  A comparative study of non-native N-acyl l-homoserine lactone analogs in two Pseudomonas aeruginosa quorum sensing receptors that share a common native ligand yet inversely regulate virulence.,  26  (19): [PMID:29793752] [10.1016/j.bmc.2018.05.018]

Source

Source(1):

• Scientific Literature