ID: ALA2437336

Max Phase: Preclinical

Molecular Formula: C22H22F2N6O4S

Molecular Weight: 504.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCn4c(=O)c5cccnc5n4CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C22H22F2N6O4S/c1-33-21(35)26-11-14-12-28(22(32)34-14)13-9-16(23)18(17(24)10-13)27-5-7-29-19-15(3-2-4-25-19)20(31)30(29)8-6-27/h2-4,9-10,14H,5-8,11-12H2,1H3,(H,26,35)/t14-/m0/s1

Standard InChI Key:  JNVPJYWEVHSQER-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: 504.52

Molecular Weight (Monoisotopic): 504.1391

AlogP: 1.84

#Rotatable Bonds: 4

Polar Surface Area: 93.86

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.82

CX Basic pKa: 3.95

CX LogP: 2.76

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.18

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