(S)-N-(2-(((3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)amino)-2-oxoethyl)-N,N-dimethyloctan-1-aminium chloride

ID: ALA4756955

PubChem CID: 162656464

Max Phase: Preclinical

Molecular Formula: C26H42ClFN4O4

Molecular Weight: 493.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC[N+](C)(C)CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.[Cl-]

Standard InChI:  InChI=1S/C26H41FN4O4.ClH/c1-4-5-6-7-8-9-14-31(2,3)20-25(32)28-18-22-19-30(26(33)35-22)21-10-11-24(23(27)17-21)29-12-15-34-16-13-29;/h10-11,17,22H,4-9,12-16,18-20H2,1-3H3;1H/t22-;/m0./s1

Standard InChI Key:  RJCXMUGCWFLYHR-FTBISJDPSA-N

Molfile:  

     RDKit          2D

 36 37  0  0  0  0  0  0  0  0999 V2000
   25.5310   -3.1161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.8212   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8200   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5281   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377   -5.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2349   -4.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5263   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1120   -5.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113   -6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4033   -7.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4046   -5.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   -6.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6966   -5.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5279   -6.6434    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9411   -4.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6885   -4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2330   -3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8217   -3.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0231   -3.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4135   -2.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0489   -3.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4572   -3.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2744   -3.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6827   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6832   -3.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4999   -2.4839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9083   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9088   -3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3135   -2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7191   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5363   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9419   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7591   -1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1706   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9878   -1.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3994   -2.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 13  1  0
 10 12  1  0
 12 13  1  0
  4 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
 19 20  2  0
 17 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  CHG  2   1  -1  26   1
M  END

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: 493.64

Molecular Weight (Monoisotopic): 493.3185

AlogP: 3.54

#Rotatable Bonds: 13

Polar Surface Area: 71.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: -0.53

CX LogD: -0.53

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.13

References

1. Bai PY,Qin SS,Chu WC,Yang Y,Cui DY,Hua YG,Yang QQ,Zhang E.  (2018)  Synthesis and antibacterial bioactivities of cationic deacetyl linezolid amphiphiles.,  155  [PMID:29966917] [10.1016/j.ejmech.2018.06.054]

Source

Source(1):

• Scientific Literature