ID: ALA4291733

Max Phase: Preclinical

Molecular Formula: C13H19NO8

Molecular Weight: 317.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CC2)[C@H]([C@H](O)[C@H](O)CO)O1

Standard InChI:  InChI=1S/C13H19NO8/c15-4-7(17)10(18)11-9(14-12(19)5-1-2-5)6(16)3-8(22-11)13(20)21/h3,5-7,9-11,15-18H,1-2,4H2,(H,14,19)(H,20,21)/t6-,7+,9+,10+,11+/m0/s1

Standard InChI Key:  XJGZMFSMLVWTQB-CNYIRLTGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 317.29

Molecular Weight (Monoisotopic): 317.1111

AlogP: -2.68

#Rotatable Bonds: 6

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: -2.91

CX LogD: -6.33

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: 0.91

References

1. Guo T, Héon-Roberts R, Zou C, Zheng R, Pshezhetsky AV, Cairo CW..  (2018)  Selective Inhibitors of Human Neuraminidase 1 (NEU1).,  61  (24): [PMID:30457869] [10.1021/acs.jmedchem.8b01411]

2.  (2018)  Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data