ID: ALA4291251

Max Phase: Preclinical

Molecular Formula: C15H24N2O8

Molecular Weight: 360.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H24N2O8/c1-6(2)14(22)16-5-9(20)12(21)13-11(17-7(3)18)8(19)4-10(25-13)15(23)24/h4,6,8-9,11-13,19-21H,5H2,1-3H3,(H,16,22)(H,17,18)(H,23,24)/t8-,9+,11+,12+,13+/m0/s1

Standard InChI Key:  RMOJLBRGFJSLTK-IINAIABHSA-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: 360.36

Molecular Weight (Monoisotopic): 360.1533

AlogP: -2.29

#Rotatable Bonds: 7

Polar Surface Area: 165.42

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.21

CX Basic pKa:

CX LogP: -2.73

CX LogD: -6.18

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: 0.90

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