ID: ALA5190739

Max Phase: Preclinical

Molecular Formula: C10H19NO5

Molecular Weight: 233.26

Representations

Canonical SMILES:  CC(C)C(=O)N[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C10H19NO5/c1-4(2)9(15)11-10-8(14)7(13)6(12)5(3)16-10/h4-8,10,12-14H,1-3H3,(H,11,15)/t5-,6+,7+,8-,10-/m0/s1

Standard InChI Key:  ZWGUEJFVRGUTSD-PLAGJLMLSA-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: 233.26

Molecular Weight (Monoisotopic): 233.1263

AlogP: -1.41

#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: 11.72

CX Basic pKa:

CX LogP: -0.93

CX LogD: -0.93

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.47

Np Likeness Score: 1.21

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