ID: ALA2437343

Max Phase: Preclinical

Molecular Formula: C18H22F2N4O5

Molecular Weight: 412.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2cc(F)c(N3CCON(C(C)=O)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C18H22F2N4O5/c1-11(25)21-9-14-10-23(18(27)29-14)13-7-15(19)17(16(20)8-13)22-3-4-24(12(2)26)28-6-5-22/h7-8,14H,3-6,9-10H2,1-2H3,(H,21,25)/t14-/m0/s1

Standard InChI Key:  HVQUXPHARSGUSQ-AWEZNQCLSA-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: 412.39

Molecular Weight (Monoisotopic): 412.1558

AlogP: 1.03

#Rotatable Bonds: 4

Polar Surface Area: 91.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.79

Np Likeness Score: -1.22

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