ID: ALA2437341

Max Phase: Preclinical

Molecular Formula: C17H22FN5O4S

Molecular Weight: 411.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C=O)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C17H22FN5O4S/c1-26-16(28)19-9-13-10-23(17(25)27-13)12-2-3-15(14(18)8-12)21-5-4-20-22(11-24)7-6-21/h2-3,8,11,13,20H,4-7,9-10H2,1H3,(H,19,28)/t13-/m0/s1

Standard InChI Key:  KYNNBBVFSPHQBI-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: 411.46

Molecular Weight (Monoisotopic): 411.1377

AlogP: 0.45

#Rotatable Bonds: 5

Polar Surface Area: 86.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.82

CX Basic pKa: 3.69

CX LogP: 1.09

CX LogD: 1.08

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.32

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