(S)-N-((3-(4-(2-(1H-1,2,4-triazol-1-yl)pyrimidin-5-yl)-3-fluorophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide

ID: ALA5278021

Max Phase: Preclinical

Molecular Formula: C18H16FN7O3

Molecular Weight: 397.37

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(-c3cnc(-n4cncn4)nc3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C18H16FN7O3/c1-11(27)21-7-14-8-25(18(28)29-14)13-2-3-15(16(19)4-13)12-5-22-17(23-6-12)26-10-20-9-24-26/h2-6,9-10,14H,7-8H2,1H3,(H,21,27)/t14-/m0/s1

Standard InChI Key:  UONUBOCPQDIAGF-AWEZNQCLSA-N

Molfile:  

 
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    4.1590   -0.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3091    0.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.8288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5809    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2426   -0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278021

   ---

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

Calculated Properties

Molecular Weight: 397.37

Molecular Weight (Monoisotopic): 397.1299

AlogP: 1.32

#Rotatable Bonds: 5

Polar Surface Area: 115.13

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.02

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.79

References

1. Fernandes GFS, Scarim CB, Kim SH, Wu J, Castagnolo D..  (2023)  Oxazolidinones as versatile scaffolds in medicinal chemistry.,  14  (5): [PMID:37252095] [10.1039/d2md00415a]

Source

Source(1):

• Scientific Literature