ID: ALA2437331

Max Phase: Preclinical

Molecular Formula: C18H19F4N7O3

Molecular Weight: 457.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C(F)F)N1CCN(c2c(F)cc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CCN1

Standard InChI:  InChI=1S/C18H19F4N7O3/c19-13-7-11(28-10-12(32-18(28)31)9-27-4-1-23-25-27)8-14(20)15(13)26-3-2-24-29(6-5-26)17(30)16(21)22/h1,4,7-8,12,16,24H,2-3,5-6,9-10H2/t12-/m0/s1

Standard InChI Key:  PVDXMIMAKYLCQU-LBPRGKRZSA-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: 457.39

Molecular Weight (Monoisotopic): 457.1486

AlogP: 1.00

#Rotatable Bonds: 5

Polar Surface Area: 95.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.17

CX Basic pKa: 3.33

CX LogP: 1.02

CX LogD: 1.02

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

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