ID: ALA2337839

Max Phase: Preclinical

Molecular Formula: C20H19F4N3O5S

Molecular Weight: 489.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O[C@@H](CNS(=O)(=O)c2ccc(F)c(F)c2F)CN1c1ccc(N2CCOCC2)c(F)c1

Standard InChI:  InChI=1S/C20H19F4N3O5S/c21-14-2-4-17(19(24)18(14)23)33(29,30)25-10-13-11-27(20(28)32-13)12-1-3-16(15(22)9-12)26-5-7-31-8-6-26/h1-4,9,13,25H,5-8,10-11H2/t13-/m0/s1

Standard InChI Key:  DTJQMMFBOSXXAF-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: 489.45

Molecular Weight (Monoisotopic): 489.0982

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.54

CX Basic pKa:

CX LogP: 2.67

CX LogD: 2.47

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -2.00

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