ID: ALA4293651

Max Phase: Preclinical

Molecular Formula: C19H32N2O8

Molecular Weight: 416.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H32N2O8/c1-3-5-6-8-15(25)21-16-11(22)9-13(19(27)28)29-18(16)17(26)12(23)10-20-14(24)7-4-2/h9,11-12,16-18,22-23,26H,3-8,10H2,1-2H3,(H,20,24)(H,21,25)(H,27,28)/t11-,12+,16+,17+,18+/m0/s1

Standard InChI Key:  AOSPNVXHHCUOQM-CEIJYURPSA-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: 416.47

Molecular Weight (Monoisotopic): 416.2159

AlogP: -0.58

#Rotatable Bonds: 12

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: 3.20

CX Basic pKa:

CX LogP: -0.80

CX LogD: -4.24

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.23

Np Likeness Score: 0.70

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