ID: ALA1812111

Max Phase: Preclinical

Molecular Formula: C19H28N2O4

Molecular Weight: 348.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)NCc1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C19H28N2O4/c1-2-3-4-5-6-7-8-12-18(22)14-19(23)20-15-16-10-9-11-17(13-16)21(24)25/h9-11,13H,2-8,12,14-15H2,1H3,(H,20,23)

Standard InChI Key:  ACSLVOGGNGMQPU-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: 348.44

Molecular Weight (Monoisotopic): 348.2049

AlogP: 4.31

#Rotatable Bonds: 13

Polar Surface Area: 89.31

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.50

CX Basic pKa:

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.25

Np Likeness Score: -0.64

References

1. McInnis CE, Blackwell HE..  (2011)  Design, synthesis, and biological evaluation of abiotic, non-lactone modulators of LuxR-type quorum sensing.,  19  (16): [PMID:21798749] [10.1016/j.bmc.2011.06.072]

Source

Source(1):

• Scientific Literature