ID: ALA2269788

Max Phase: Preclinical

Molecular Formula: C13H9FN2O4S

Molecular Weight: 308.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(NC(=S)c2ccc(O)cc2O)ccc1F

Standard InChI:  InChI=1S/C13H9FN2O4S/c14-10-4-1-7(5-11(10)16(19)20)15-13(21)9-3-2-8(17)6-12(9)18/h1-6,17-18H,(H,15,21)

Standard InChI Key:  VGXPHMSXASNFQK-UHFFFAOYSA-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: 308.29

Molecular Weight (Monoisotopic): 308.0267

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 95.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.42

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.39

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.46

Np Likeness Score: -1.27

References

1. Niewiadomy A, Matysiak J, Fekner Z, Czeczko R.  (2006)  Synthesis, antifungal activity and SAR of N-substituted and N,N-disubstituted 2,4-dihydroxythiobenzamides,  31  (1): [10.1584/jpestics.31.14]

Source

Source(1):

• Scientific Literature