ID: ALA2437338

Max Phase: Preclinical

Molecular Formula: C22H20F2N8O3

Molecular Weight: 482.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O[C@@H](Cn2ccnn2)CN1c1cc(F)c(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1

Standard InChI:  InChI=1S/C22H20F2N8O3/c23-17-10-14(30-13-15(35-22(30)34)12-29-5-4-26-27-29)11-18(24)19(17)28-6-8-31-20-16(2-1-3-25-20)21(33)32(31)9-7-28/h1-5,10-11,15H,6-9,12-13H2/t15-/m0/s1

Standard InChI Key:  XGBFZVMAGBFWFC-HNNXBMFYSA-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: 482.45

Molecular Weight (Monoisotopic): 482.1626

AlogP: 1.61

#Rotatable Bonds: 4

Polar Surface Area: 103.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.95

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.37

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