(S)-N-((3-(3-fluoro-4-(4-(4-fluorophenylamino)piperidin-1-yl)phenyl)-2-oxooxazolidin-5-yl)methyl)acetamide

ID: ALA4553174

PubChem CID: 155510400

Max Phase: Preclinical

Molecular Formula: C23H26F2N4O3

Molecular Weight: 444.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCC(Nc4ccc(F)cc4)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C23H26F2N4O3/c1-15(30)26-13-20-14-29(23(31)32-20)19-6-7-22(21(25)12-19)28-10-8-18(9-11-28)27-17-4-2-16(24)3-5-17/h2-7,12,18,20,27H,8-11,13-14H2,1H3,(H,26,30)/t20-/m0/s1

Standard InChI Key:  JQLHRNUPRKHACL-FQEVSTJZSA-N

Molfile:  

 
     RDKit          2D

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   19.1749  -21.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4665  -21.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4126  -17.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0051  -16.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2056  -16.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5977  -16.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2252  -17.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7066  -16.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.5192  -17.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0005  -16.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8503  -17.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2901  -17.7957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1784  -23.9162    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 22 26  1  1
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 28 29  1  0
 28 30  2  0
 19 31  1  0
 11 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4553174

   ---

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: 444.48

Molecular Weight (Monoisotopic): 444.1973

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 73.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.06

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: -1.64

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