ID: ALA5198504

Max Phase: Preclinical

Molecular Formula: C16H16FN3O4

Molecular Weight: 333.32

Representations

Canonical SMILES:  O=C1NCCN1CC#Cc1ccc(N2C[C@H](CO)OC2=O)cc1F

Standard InChI:  InChI=1S/C16H16FN3O4/c17-14-8-12(20-9-13(10-21)24-16(20)23)4-3-11(14)2-1-6-19-7-5-18-15(19)22/h3-4,8,13,21H,5-7,9-10H2,(H,18,22)/t13-/m1/s1

Standard InChI Key:  DFOMWCJSLRGJGH-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: 333.32

Molecular Weight (Monoisotopic): 333.1125

AlogP: 0.52

#Rotatable Bonds: 3

Polar Surface Area: 82.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.90

CX Basic pKa:

CX LogP: 0.40

CX LogD: 0.40

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.13

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