(S)-N-((3-(2-fluoro-4'-(pyrrolidine-1-carbonyl)-[1,1'-biphenyl]-4-yl)-2-oxooxazolidin-5-yl)methyl)acetamide

ID: ALA4556879

PubChem CID: 155556971

Max Phase: Preclinical

Molecular Formula: C23H24FN3O4

Molecular Weight: 425.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C23H24FN3O4/c1-15(28)25-13-19-14-27(23(30)31-19)18-8-9-20(21(24)12-18)16-4-6-17(7-5-16)22(29)26-10-2-3-11-26/h4-9,12,19H,2-3,10-11,13-14H2,1H3,(H,25,28)/t19-/m0/s1

Standard InChI Key:  OIZVSRTWYJVXLX-IBGZPJMESA-N

Molfile:  

 
     RDKit          2D

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    6.4201  -11.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6011  -10.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6404  -11.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483  -11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0897  -11.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708  -11.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3477  -11.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3468  -10.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693  -10.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3159   -9.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093  -12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7555  -11.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4172  -12.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1633  -11.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326  -13.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6360   -9.7495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807  -11.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700  -10.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775  -11.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659  -11.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109  -13.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134  -12.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  3  7  1  0
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 10 13  1  0
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 15 19  1  1
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 20 21  1  0
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 12 24  1  0
  6 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556879

   ---

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: 425.46

Molecular Weight (Monoisotopic): 425.1751

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.80

Np Likeness Score: -1.36

References

1. Xu S, Jiang J, Qi Y, Ding X, Wu Y, Lei H, Zhao Y..  (2019)  Design and synthesis of biaryloxazolidinone derivatives containing amide or acrylamide moiety as novel antibacterial agents against Gram-positive bacteria.,  29  (23): [PMID:31668973] [10.1016/j.bmcl.2019.126747]

Source

Source(1):

• Scientific Literature