ID: ALA5209470

Max Phase: Preclinical

Molecular Formula: C22H20ClFN2O3

Molecular Weight: 379.41

Representations

Canonical SMILES:  C[n+]1ccccc1-c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cc1.[Cl-]

Standard InChI:  InChI=1S/C22H20FN2O3.ClH/c1-24-11-3-2-4-21(24)16-7-5-15(6-8-16)19-10-9-17(12-20(19)23)25-13-18(14-26)28-22(25)27;/h2-12,18,26H,13-14H2,1H3;1H/q+1;/p-1/t18-;/m1./s1

Standard InChI Key:  KOGGDBGPPQOXIV-GMUIIQOCSA-M

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: 379.41

Molecular Weight (Monoisotopic): 379.1452

AlogP: 3.30

#Rotatable Bonds: 4

Polar Surface Area: 53.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.91

CX LogD: -0.91

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.53

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