ID: ALA5188892

Max Phase: Preclinical

Molecular Formula: C13H17NO5

Molecular Weight: 267.28

Representations

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

Standard InChI:  InChI=1S/C13H17NO5/c1-7-9(15)10(16)11(17)13(19-7)14-12(18)8-5-3-2-4-6-8/h2-7,9-11,13,15-17H,1H3,(H,14,18)/t7-,9+,10+,11-,13-/m0/s1

Standard InChI Key:  ZYWNMRPOYLXAAW-XHDKGZGWSA-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: 267.28

Molecular Weight (Monoisotopic): 267.1107

AlogP: -0.76

#Rotatable Bonds: 2

Polar Surface Area: 99.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa:

CX LogP: -0.32

CX LogD: -0.32

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: 0.62

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