ID: ALA5199451

Max Phase: Preclinical

Molecular Formula: C11H15NO6

Molecular Weight: 257.24

Representations

Canonical SMILES:  C[C@@H]1O[C@H](NC(=O)c2ccco2)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C11H15NO6/c1-5-7(13)8(14)9(15)11(18-5)12-10(16)6-3-2-4-17-6/h2-5,7-9,11,13-15H,1H3,(H,12,16)/t5-,7+,8+,9-,11-/m0/s1

Standard InChI Key:  FRIGWRRZMMGYFM-NEPJANSGSA-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: 257.24

Molecular Weight (Monoisotopic): 257.0899

AlogP: -1.16

#Rotatable Bonds: 2

Polar Surface Area: 112.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.04

CX Basic pKa:

CX LogP: -1.26

CX LogD: -1.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 0.27

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