N-[[(5S)-3-[4-[4-[(E)-(2-chloro-6-nitro-phenyl)methyleneamino]piperazin-1-yl]-3-fluoro-phenyl]-2-oxo-oxazolidin-5-yl]methyl]acetamide

ID: ALA5280238

Chembl Id: CHEMBL5280238

Max Phase: Preclinical

Molecular Formula: C23H24ClFN6O5

Molecular Weight: 518.93

Names and Identifiers

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCN(/N=C/c4c(Cl)cccc4[N+](=O)[O-])CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C23H24ClFN6O5/c1-15(32)26-12-17-14-30(23(33)36-17)16-5-6-22(20(25)11-16)28-7-9-29(10-8-28)27-13-18-19(24)3-2-4-21(18)31(34)35/h2-6,11,13,17H,7-10,12,14H2,1H3,(H,26,32)/b27-13+/t17-/m0/s1

Standard InChI Key:  PABUYRTWVAOUSZ-BMAFUFKNSA-N

Alternative Forms

1. Parent:

   

   ALA5280238

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.93

Molecular Weight (Monoisotopic): 518.1481

AlogP: 3.00

#Rotatable Bonds: 7

Polar Surface Area: 120.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.31

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.82

References

1. Zhao Q, Xin L, Liu Y, Liang C, Li J, Jian Y, Li H, Shi Z, Liu H, Cao W..  (2021)  Current Landscape and Future Perspective of Oxazolidinone Scaffolds Containing Antibacterial Drugs.,  64  (15.0): [PMID:34260235] [10.1021/acs.jmedchem.1c00480]

Source

Source(1):

• Scientific Literature