ID: ALA2437337

Max Phase: Preclinical

Molecular Formula: C22H21FN8O3

Molecular Weight: 464.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCn3c(=O)c4cccnc4n3CC2)c(F)c1

Standard InChI:  InChI=1S/C22H21FN8O3/c23-18-12-15(29-14-16(34-22(29)33)13-28-7-6-25-26-28)3-4-19(18)27-8-10-30-20-17(2-1-5-24-20)21(32)31(30)11-9-27/h1-7,12,16H,8-11,13-14H2/t16-/m0/s1

Standard InChI Key:  BZBMCXNNGKHYCO-INIZCTEOSA-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: 464.46

Molecular Weight (Monoisotopic): 464.1721

AlogP: 1.47

#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: 1.94

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.63

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