ID: ALA5278377

Max Phase: Preclinical

Molecular Formula: C19H29NO3

Molecular Weight: 319.44

Representations

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)Nc1cccc(OC)c1

Standard InChI:  InChI=1S/C19H29NO3/c1-3-4-5-6-7-8-9-12-17(21)15-19(22)20-16-11-10-13-18(14-16)23-2/h10-11,13-14H,3-9,12,15H2,1-2H3,(H,20,22)

Standard InChI Key:  GVEINJPJYHDHBR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 319.44

Molecular Weight (Monoisotopic): 319.2147

AlogP: 4.73

#Rotatable Bonds: 12

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa:

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: -0.42

References

1. Ampomah-Wireko M, Luo C, Cao Y, Wang H, Nininahazwe L, Wu C..  (2021)  Chemical probe of AHL modulators on quorum sensing in Gram-Negative Bacteria and as antiproliferative agents: A review.,  226  [PMID:34626877] [10.1016/j.ejmech.2021.113864]

2. Wagner S, Sommer R, Hinsberger S, Lu C, Hartmann RW, Empting M, Titz A..  (2016)  Novel Strategies for the Treatment of Pseudomonas aeruginosa Infections.,  59  (13): [PMID:26804741] [10.1021/acs.jmedchem.5b01698]

Source

Source(1):

• Scientific Literature