(S)-N-((3-(4-(4-(benzylamino)piperidin-1-yl)-3-fluorophenyl)-2-oxooxazolidin-5-yl)methyl)acetamide

ID: ALA4537713

PubChem CID: 155548320

Max Phase: Preclinical

Molecular Formula: C24H29FN4O3

Molecular Weight: 440.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCC(NCc4ccccc4)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C24H29FN4O3/c1-17(30)26-15-21-16-29(24(31)32-21)20-7-8-23(22(25)13-20)28-11-9-19(10-12-28)27-14-18-5-3-2-4-6-18/h2-8,13,19,21,27H,9-12,14-16H2,1H3,(H,26,30)/t21-/m0/s1

Standard InChI Key:  PGQNIESHTYNEKE-NRFANRHFSA-N

Molfile:  

 
     RDKit          2D

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   13.7724  -17.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2121  -17.1065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875  -19.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6804  -19.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746  -19.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680  -19.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6857  -20.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 26  1  0
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 30 31  1  0
 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537713

   ---

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: 440.52

Molecular Weight (Monoisotopic): 440.2224

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 2.22

CX LogD: 0.18

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.69

Np Likeness Score: -1.43

References

1. Hou Y, Dong Y, Ye T, Jiang J, Ding L, Qin M, Ding X, Zhao Y..  (2019)  Synthesis and antibacterial evaluation of novel oxazolidinone derivatives containing a piperidinyl moiety.,  29  (23): [PMID:31676225] [10.1016/j.bmcl.2019.126746]

Source

Source(1):

• Scientific Literature