ID: ALA4288490

Max Phase: Preclinical

Molecular Formula: C13H21NO8

Molecular Weight: 319.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C13H21NO8/c1-2-3-9(18)14-10-6(16)4-8(13(20)21)22-12(10)11(19)7(17)5-15/h4,6-7,10-12,15-17,19H,2-3,5H2,1H3,(H,14,18)(H,20,21)/t6-,7+,10+,11+,12+/m0/s1

Standard InChI Key:  QMDABYTUXUBWJL-MXMUJRTHSA-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: 319.31

Molecular Weight (Monoisotopic): 319.1267

AlogP: -2.29

#Rotatable Bonds: 7

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: 3.26

CX Basic pKa:

CX LogP: -2.54

CX LogD: -5.98

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: 1.09

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