ID: ALA5204416

Max Phase: Preclinical

Molecular Formula: C12H17NO6S

Molecular Weight: 303.34

Representations

Canonical SMILES:  C[C@@H]1O[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H17NO6S/c1-7-9(14)10(15)11(16)12(19-7)13-20(17,18)8-5-3-2-4-6-8/h2-7,9-16H,1H3/t7-,9+,10+,11-,12+/m0/s1

Standard InChI Key:  WYEMLXCHILHHQI-VSYPEIIYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 303.34

Molecular Weight (Monoisotopic): 303.0777

AlogP: -1.21

#Rotatable Bonds: 3

Polar Surface Area: 116.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.08

CX Basic pKa:

CX LogP: -0.56

CX LogD: -0.56

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.56

Np Likeness Score: 0.13

References

1. Mała P, Siebs E, Meiers J, Rox K, Varrot A, Imberty A, Titz A..  (2022)  Discovery of N-β-l-Fucosyl Amides as High-Affinity Ligands for the Pseudomonas aeruginosa Lectin LecB.,  65  (20.0): [PMID:36256875] [10.1021/acs.jmedchem.2c01373]

Source

Source(1):

• Scientific Literature