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

ID: ALA4758164

PubChem CID: 162657076

Max Phase: Preclinical

Molecular Formula: C36H62ClFN4O4

Molecular Weight: 633.91

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H61FN4O4.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-41(2,3)30-35(42)38-28-32-29-40(36(43)45-32)31-20-21-34(33(37)27-31)39-22-25-44-26-23-39;/h20-21,27,32H,4-19,22-26,28-30H2,1-3H3;1H/t32-;/m0./s1

Standard InChI Key:  DRTIHIHKALRVIT-UCRKPPETSA-N

Molfile:  

     RDKit          2D

 46 47  0  0  0  0  0  0  0  0999 V2000
   11.9194  -25.0069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4572  -25.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561  -26.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1641  -27.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738  -26.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709  -25.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623  -25.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480  -27.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474  -28.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393  -28.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406  -26.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320  -28.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326  -27.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639  -28.0348    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771  -25.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3245  -25.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690  -25.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577  -24.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591  -24.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495  -24.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849  -25.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0932  -24.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9104  -24.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188  -23.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3193  -25.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360  -23.8753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443  -23.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448  -24.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495  -23.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551  -23.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723  -23.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5779  -22.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3951  -22.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8067  -23.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6239  -23.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0355  -23.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526  -23.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2642  -24.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0814  -24.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4930  -25.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3102  -25.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7218  -25.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5390  -25.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9506  -26.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7678  -26.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1793  -27.3671    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
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  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: 633.91

Molecular Weight (Monoisotopic): 633.4750

AlogP: 7.44

#Rotatable Bonds: 23

Polar Surface Area: 71.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.73

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.10

Np Likeness Score: -0.88

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