ID: ALA3235593

Max Phase: Preclinical

Molecular Formula: C16H26O5

Molecular Weight: 298.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)O[C@H]1CCOC1=O

Standard InChI:  InChI=1S/C16H26O5/c1-2-3-4-5-6-7-8-9-13(17)12-15(18)21-14-10-11-20-16(14)19/h14H,2-12H2,1H3/t14-/m0/s1

Standard InChI Key:  HCHZQSFKUWHXQX-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: 298.38

Molecular Weight (Monoisotopic): 298.1780

AlogP: 2.95

#Rotatable Bonds: 11

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.84

CX Basic pKa:

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.33

Np Likeness Score: 1.23

References

1. Murray EJ, Crowley RC, Truman A, Clarke SR, Cottam JA, Jadhav GP, Steele VR, O'Shea P, Lindholm C, Cockayne A, Chhabra SR, Chan WC, Williams P..  (2014)  Targeting Staphylococcus aureus quorum sensing with nonpeptidic small molecule inhibitors.,  57  (6): [PMID:24592914] [10.1021/jm500215s]

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