ID: ALA4290966

Max Phase: Preclinical

Molecular Formula: C16H19NO8

Molecular Weight: 353.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1=C[C@H](O)[C@@H](NC(=O)c2ccccc2)[C@H]([C@H](O)[C@H](O)CO)O1

Standard InChI:  InChI=1S/C16H19NO8/c18-7-10(20)13(21)14-12(9(19)6-11(25-14)16(23)24)17-15(22)8-4-2-1-3-5-8/h1-6,9-10,12-14,18-21H,7H2,(H,17,22)(H,23,24)/t9-,10+,12+,13+,14+/m0/s1

Standard InChI Key:  GPIBPFWBIZYQEM-NRFQWKTPSA-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: 353.33

Molecular Weight (Monoisotopic): 353.1111

AlogP: -1.77

#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: 3.10

CX Basic pKa:

CX LogP: -1.83

CX LogD: -5.30

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: 0.83

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