ID: ALA1812106

Max Phase: Preclinical

Molecular Formula: C19H27F2NO2

Molecular Weight: 339.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(=O)CC(=O)NCc1cc(F)cc(F)c1

Standard InChI:  InChI=1S/C19H27F2NO2/c1-2-3-4-5-6-7-8-9-18(23)13-19(24)22-14-15-10-16(20)12-17(21)11-15/h10-12H,2-9,13-14H2,1H3,(H,22,24)

Standard InChI Key:  OTQSQFFUJHXERI-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: 339.43

Molecular Weight (Monoisotopic): 339.2010

AlogP: 4.68

#Rotatable Bonds: 12

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.51

CX Basic pKa:

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -0.43

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