(S)-3-(((4'-(5-(acetamidomethyl)-2-oxooxazolidin-3-yl)-2'-fluorobiphenyl-4-yl)methoxy)carbonyl)phenylboronic acid

ID: ALA4874685

PubChem CID: 164626121

Max Phase: Preclinical

Molecular Formula: C26H24BFN2O7

Molecular Weight: 506.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(COC(=O)c4cccc(B(O)O)c4)cc3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C26H24BFN2O7/c1-16(31)29-13-22-14-30(26(33)37-22)21-9-10-23(24(28)12-21)18-7-5-17(6-8-18)15-36-25(32)19-3-2-4-20(11-19)27(34)35/h2-12,22,34-35H,13-15H2,1H3,(H,29,31)/t22-/m0/s1

Standard InChI Key:  HWYVOXNKARDNHT-QFIPXVFZSA-N

Molfile:  

 
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   22.9149  -25.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3171  -26.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1347  -26.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5511  -25.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1438  -24.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3275  -24.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3640  -25.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7666  -26.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5830  -26.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9977  -25.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5902  -24.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7751  -24.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3483  -27.1051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.8160  -25.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2879  -26.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0681  -26.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0743  -25.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2980  -25.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0461  -24.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7255  -26.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4746  -26.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1320  -26.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8811  -26.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0404  -27.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0977  -25.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6954  -24.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8783  -24.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4760  -24.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4634  -25.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8927  -23.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4911  -22.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6731  -22.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2583  -23.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6623  -24.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4424  -23.5130    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   18.0406  -22.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0270  -24.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  4  7  1  0
  8 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 14  1  0
 18 19  2  0
 16 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  1 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874685

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 506.30

Molecular Weight (Monoisotopic): 506.1661

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Cruz CD, Wrigstedt P, Moslova K, Iashin V, Mäkkylä H, Ghemtio L, Heikkinen S, Tammela P, Perea-Buceta JE..  (2021)  Installation of an aryl boronic acid function into the external section of N-aryl-oxazolidinones: Synthesis and antimicrobial evaluation.,  211  [PMID:33223262] [10.1016/j.ejmech.2020.113002]

Source

Source(1):

• Scientific Literature