ID: ALA2437333

Max Phase: Preclinical

Molecular Formula: C22H23FN6O4

Molecular Weight: 454.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C22H23FN6O4/c1-14(30)25-12-16-13-27(22(32)33-16)15-4-5-19(18(23)11-15)26-7-9-28-20-17(3-2-6-24-20)21(31)29(28)10-8-26/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,30)/t16-/m0/s1

Standard InChI Key:  BIVMUCSYYAIGGE-INIZCTEOSA-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: 454.46

Molecular Weight (Monoisotopic): 454.1765

AlogP: 1.32

#Rotatable Bonds: 4

Polar Surface Area: 101.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.95

CX LogP: 1.11

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -1.44

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