ID: ALA5177736

Max Phase: Preclinical

Molecular Formula: C17H19NO5

Molecular Weight: 317.34

Representations

Canonical SMILES:  C[C@@H]1O[C@H](NC(=O)c2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C17H19NO5/c1-9-13(19)14(20)15(21)17(23-9)18-16(22)12-7-6-10-4-2-3-5-11(10)8-12/h2-9,13-15,17,19-21H,1H3,(H,18,22)/t9-,13+,14+,15-,17-/m0/s1

Standard InChI Key:  DBZQPHHSGKVETC-UCLIPSOQSA-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: 317.34

Molecular Weight (Monoisotopic): 317.1263

AlogP: 0.40

#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: 0.67

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: 0.42

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