ID: ALA458671

Max Phase: Preclinical

Molecular Formula: C13H12F3NO4

Molecular Weight: 303.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O

Standard InChI:  InChI=1S/C13H12F3NO4/c14-13(15,16)8-1-3-9(4-2-8)21-7-11(18)17-10-5-6-20-12(10)19/h1-4,10H,5-7H2,(H,17,18)/t10-/m0/s1

Standard InChI Key:  HDSOUZHTWYXHPF-JTQLQIEISA-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: 303.24

Molecular Weight (Monoisotopic): 303.0718

AlogP: 1.52

#Rotatable Bonds: 4

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa:

CX LogP: 1.31

CX LogD: 1.31

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.09

References

1. Geske GD, Mattmann ME, Blackwell HE..  (2008)  Evaluation of a focused library of N-aryl L-homoserine lactones reveals a new set of potent quorum sensing modulators.,  18  (22): [PMID:18760602] [10.1016/j.bmcl.2008.07.089]

Source

Source(1):

• Scientific Literature