ID: ALA2377663

Max Phase: Preclinical

Molecular Formula: C18H23F2N5O5S

Molecular Weight: 459.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H23F2N5O5S/c1-29-17(31)21-8-12-9-24(18(28)30-12)11-6-13(19)16(14(20)7-11)23-3-2-22-25(5-4-23)15(27)10-26/h6-7,12,22,26H,2-5,8-10H2,1H3,(H,21,31)/t12-/m0/s1

Standard InChI Key:  RWLTWYHWMURBOO-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: 459.48

Molecular Weight (Monoisotopic): 459.1388

AlogP: -0.04

#Rotatable Bonds: 5

Polar Surface Area: 106.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.82

CX Basic pKa: 3.45

CX LogP: 0.47

CX LogD: 0.45

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.90

References

1. Suzuki H, Utsunomiya I, Shudo K, Fukuhara N, Iwaki T, Yasukata T..  (2013)  Antibacterial oxazolidinone analogues having a N-hydroxyacetyl-substituted seven-membered [1,2,5]triazepane or [1,2,5]oxadiazepane C-ring unit.,  63  [PMID:23584544] [10.1016/j.ejmech.2013.03.003]

Source

Source(1):

• Scientific Literature