ID: ALA4290845

Max Phase: Preclinical

Molecular Formula: C18H23N3O8

Molecular Weight: 409.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2cccc(N)c2)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C18H23N3O8/c1-8(22)21-14-11(23)6-13(18(27)28)29-16(14)15(25)12(24)7-20-17(26)9-3-2-4-10(19)5-9/h2-6,11-12,14-16,23-25H,7,19H2,1H3,(H,20,26)(H,21,22)(H,27,28)/t11-,12+,14+,15+,16+/m0/s1

Standard InChI Key:  YBZAXMVZFDLFIF-OVJXPFRRSA-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: 409.40

Molecular Weight (Monoisotopic): 409.1485

AlogP: -2.05

#Rotatable Bonds: 7

Polar Surface Area: 191.44

Molecular Species: ACID

HBA: 8

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.19

CX Basic pKa: 2.84

CX LogP: -3.53

CX LogD: -6.40

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.25

Np Likeness Score: 0.47

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