ID: ALA2337832

Max Phase: Preclinical

Molecular Formula: C21H25FN4O6S2

Molecular Weight: 512.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(C)c(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)s1

Standard InChI:  InChI=1S/C21H25FN4O6S2/c1-13-9-19(24-14(2)27)33-20(13)34(29,30)23-11-16-12-26(21(28)32-16)15-3-4-18(17(22)10-15)25-5-7-31-8-6-25/h3-4,9-10,16,23H,5-8,11-12H2,1-2H3,(H,24,27)/t16-/m0/s1

Standard InChI Key:  WIRLRKYGCDSQSK-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: 512.59

Molecular Weight (Monoisotopic): 512.1200

AlogP: 2.29

#Rotatable Bonds: 7

Polar Surface Area: 117.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 2.11

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -1.88

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