ID: ALA5197646

Max Phase: Preclinical

Molecular Formula: C17H16FN3O4

Molecular Weight: 345.33

Representations

Canonical SMILES:  N/C(=N/O)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1

Standard InChI:  InChI=1S/C17H16FN3O4/c18-15-7-12(21-8-13(9-22)25-17(21)23)5-6-14(15)10-1-3-11(4-2-10)16(19)20-24/h1-7,13,22,24H,8-9H2,(H2,19,20)/t13-/m1/s1

Standard InChI Key:  SHQGHMNZACEZEE-CYBMUJFWSA-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: 345.33

Molecular Weight (Monoisotopic): 345.1125

AlogP: 1.90

#Rotatable Bonds: 4

Polar Surface Area: 108.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.35

CX Basic pKa: 4.83

CX LogP: 1.60

CX LogD: 1.55

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.34

Np Likeness Score: -0.84

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