ID: ALA5209375

Max Phase: Preclinical

Molecular Formula: C13H11FN2O4

Molecular Weight: 278.24

Representations

Canonical SMILES:  O=C1O[C@@H](CO)CN1c1ccc(-c2cnoc2)c(F)c1

Standard InChI:  InChI=1S/C13H11FN2O4/c14-12-3-9(16-5-10(6-17)20-13(16)18)1-2-11(12)8-4-15-19-7-8/h1-4,7,10,17H,5-6H2/t10-/m1/s1

Standard InChI Key:  XOFCJIIIVKMWDF-SNVBAGLBSA-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: 278.24

Molecular Weight (Monoisotopic): 278.0703

AlogP: 1.80

#Rotatable Bonds: 3

Polar Surface Area: 75.80

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.93

Np Likeness Score: -0.86

References

1. Hu Z, Leus IV, Chandar B, Sherborne BS, Avila QP, Rybenkov VV, Zgurskaya HI, Duerfeldt AS..  (2022)  Structure-Uptake Relationship Studies of Oxazolidinones in Gram-Negative ESKAPE Pathogens.,  65  (20.0): [PMID:36257060] [10.1021/acs.jmedchem.2c01349]

Source

Source(1):

• Scientific Literature