ID: ALA2337838

Max Phase: Preclinical

Molecular Formula: C20H20Cl2FN3O5S

Molecular Weight: 504.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O[C@@H](CNS(=O)(=O)c2cc(Cl)cc(Cl)c2)CN1c1ccc(N2CCOCC2)c(F)c1

Standard InChI:  InChI=1S/C20H20Cl2FN3O5S/c21-13-7-14(22)9-17(8-13)32(28,29)24-11-16-12-26(20(27)31-16)15-1-2-19(18(23)10-15)25-3-5-30-6-4-25/h1-2,7-10,16,24H,3-6,11-12H2/t16-/m0/s1

Standard InChI Key:  VUNFHFMYQDUQRO-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: 504.37

Molecular Weight (Monoisotopic): 503.0485

AlogP: 3.27

#Rotatable Bonds: 6

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.77

CX Basic pKa:

CX LogP: 3.45

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.98

References

1. Kamal A, Swapna P, Shetti RV, Shaik AB, Narasimha Rao MP, Gupta S..  (2013)  Synthesis, biological evaluation of new oxazolidino-sulfonamides as potential antimicrobial agents.,  62  [PMID:23434639] [10.1016/j.ejmech.2013.01.034]

Source

Source(1):

• Scientific Literature