ID: ALA306743

Max Phase: Preclinical

Molecular Formula: C12H11NO5S

Molecular Weight: 281.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(S(=O)(=O)c2c(O)cc(O)cc2O)cc1

Standard InChI:  InChI=1S/C12H11NO5S/c13-7-1-3-9(4-2-7)19(17,18)12-10(15)5-8(14)6-11(12)16/h1-6,14-16H,13H2

Standard InChI Key:  BKWSGDNBDWFBSW-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: 281.29

Molecular Weight (Monoisotopic): 281.0358

AlogP: 1.22

#Rotatable Bonds: 2

Polar Surface Area: 120.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.68

CX Basic pKa: 1.83

CX LogP: 2.49

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.30

References

1. De Benedetti PG, Iarossi D, Folli U, Frassineti C, Menziani MC, Cennamo C..  (1989)  Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency.,  32  (10): [PMID:2677378] [10.1021/jm00130a028]

2. De Benedetti PG, Iarossi D, Folli U, Frassineti C, Menziani MC, Cennamo C..  (1989)  Quantitative structure-activity relationships in dihydropteroate synthase inhibition by multisubstituted sulfones. Design and synthesis of some new derivatives with improved potency.,  32  (10): [PMID:2677378] [10.1021/jm00130a028]

3. De Benedetti PG, Iarossi D, Menziani C, Caiolfa V, Frassineti C, Cennamo C..  (1987)  Quantitative structure-activity analysis in dihydropteroate synthase inhibition by sulfones. Comparison with sulfanilamides.,  30  (3): [PMID:3546688] [10.1021/jm00386a004]

Source

Source(1):

• Scientific Literature