ID: ALA2337831

Max Phase: Preclinical

Molecular Formula: C26H26FN3O6S

Molecular Weight: 527.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1O[C@@H](CNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)CN1c1ccc(N2CCOCC2)c(F)c1

Standard InChI:  InChI=1S/C26H26FN3O6S/c27-24-16-19(6-11-25(24)29-12-14-34-15-13-29)30-18-22(36-26(30)31)17-28-37(32,33)23-9-7-21(8-10-23)35-20-4-2-1-3-5-20/h1-11,16,22,28H,12-15,17-18H2/t22-/m0/s1

Standard InChI Key:  OXKHNXQOTCAVFX-QFIPXVFZSA-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: 527.57

Molecular Weight (Monoisotopic): 527.1526

AlogP: 3.76

#Rotatable Bonds: 8

Polar Surface Area: 97.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.34

CX Basic pKa:

CX LogP: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.66

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