ID: ALA2437332

Max Phase: Preclinical

Molecular Formula: C19H20F4N6O4

Molecular Weight: 472.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C(F)F)N1CCN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)cc2F)CCN1

Standard InChI:  InChI=1S/C19H20F4N6O4/c20-13-7-11(28-10-12(33-19(28)31)9-24-15-1-6-32-26-15)8-14(21)16(13)27-3-2-25-29(5-4-27)18(30)17(22)23/h1,6-8,12,17,25H,2-5,9-10H2,(H,24,26)/t12-/m0/s1

Standard InChI Key:  QODABGFDJHZDLH-LBPRGKRZSA-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: 472.40

Molecular Weight (Monoisotopic): 472.1482

AlogP: 1.81

#Rotatable Bonds: 6

Polar Surface Area: 103.18

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.17

CX Basic pKa: 3.33

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.61

Np Likeness Score: -1.30

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