ID: ALA2434993

Max Phase: Preclinical

Molecular Formula: C17H19F2N7O3

Molecular Weight: 407.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=CN1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1

Standard InChI:  InChI=1S/C17H19F2N7O3/c18-14-7-12(26-10-13(29-17(26)28)9-24-4-1-20-22-24)8-15(19)16(14)23-3-2-21-25(11-27)6-5-23/h1,4,7-8,11,13,21H,2-3,5-6,9-10H2/t13-/m0/s1

Standard InChI Key:  CEJDSFDHBBMVEG-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: 407.38

Molecular Weight (Monoisotopic): 407.1517

AlogP: 0.36

#Rotatable Bonds: 5

Polar Surface Area: 95.83

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: 3.62

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -1.29

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