ID: ALA2437346

Max Phase: Preclinical

Molecular Formula: C18H23F2N5O4S

Molecular Weight: 443.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=S)NC[C@H]1CN(c2cc(F)c(N3CCNN(C(C)=O)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C18H23F2N5O4S/c1-11(26)25-6-5-23(4-3-22-25)16-14(19)7-12(8-15(16)20)24-10-13(29-18(24)27)9-21-17(30)28-2/h7-8,13,22H,3-6,9-10H2,1-2H3,(H,21,30)/t13-/m0/s1

Standard InChI Key:  YMAWQZQAHFZIGD-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: 443.48

Molecular Weight (Monoisotopic): 443.1439

AlogP: 0.98

#Rotatable Bonds: 4

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: 3.86

CX LogP: 1.28

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.95

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