ID: ALA2437199

Max Phase: Preclinical

Molecular Formula: C18H25FN6O4S

Molecular Weight: 440.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)N1CCN(c2ccc(N3C[C@H](CNC(=S)OC)OC3=O)cc2F)CCN1

Standard InChI:  InChI=1S/C18H25FN6O4S/c1-20-16(26)25-8-7-23(6-5-22-25)15-4-3-12(9-14(15)19)24-11-13(29-18(24)27)10-21-17(30)28-2/h3-4,9,13,22H,5-8,10-11H2,1-2H3,(H,20,26)(H,21,30)/t13-/m0/s1

Standard InChI Key:  FMXIIIZGXBOJGX-ZDUSSCGKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.50

Molecular Weight (Monoisotopic): 440.1642

AlogP: 0.64

#Rotatable Bonds: 4

Polar Surface Area: 98.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.82

CX Basic pKa: 3.79

CX LogP: 1.03

CX LogD: 1.02

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.35

References

1. Suzuki H, Utsunomiya I, Shudo K, Fukuhara N, Iwaki T, Yasukata T..  (2013)  Synthesis and in vitro/in vivo antibacterial activity of oxazolidinones having thiocarbamate at C-5 on the A-ring and an amide- or urea-substituted [1,2,5]triazepane or [1,2,5]oxadiazepane as the C-ring.,  69  [PMID:24044938] [10.1016/j.ejmech.2013.08.002]

Source

Source(1):

• Scientific Literature