(S)-6-(decyl(((S)-3-(3-fluoro-4-morpholinophenyl)-2-oxooxazolidin-5-yl)methyl)amino)-6-oxohexane-1,5-diaminium chloride

ID: ALA4757557

PubChem CID: 162656177

Max Phase: Preclinical

Molecular Formula: C30H52Cl2FN5O4

Molecular Weight: 563.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCN(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)[C@@H](N)CCCCN.Cl.Cl

Standard InChI:  InChI=1S/C30H50FN5O4.2ClH/c1-2-3-4-5-6-7-8-11-16-35(29(37)27(33)12-9-10-15-32)22-25-23-36(30(38)40-25)24-13-14-28(26(31)21-24)34-17-19-39-20-18-34;;/h13-14,21,25,27H,2-12,15-20,22-23,32-33H2,1H3;2*1H/t25-,27-;;/m0../s1

Standard InChI Key:  XNAZMEHXEQEGCB-HKSJGBRKSA-N

Molfile:  

     RDKit          2D

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   34.8531   -7.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1451   -7.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.2417   -3.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.9729   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.5208   -1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.0687   -0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1932   -3.9332    0.0000 Cl  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
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 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
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: 563.76

Molecular Weight (Monoisotopic): 563.3847

AlogP: 4.41

#Rotatable Bonds: 18

Polar Surface Area: 114.36

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 4.36

CX LogD: 0.69

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.87

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