ID: ALA4292528

Max Phase: Preclinical

Molecular Formula: C20H22N4O10

Molecular Weight: 478.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1cc(-c2ccc(C(=O)O)cc2)nn1)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/C20H22N4O10/c25-8-13(27)17(29)18-16(12(26)5-14(34-18)20(32)33)21-15(28)7-24-6-11(22-23-24)9-1-3-10(4-2-9)19(30)31/h1-6,12-13,16-18,25-27,29H,7-8H2,(H,21,28)(H,30,31)(H,32,33)/t12-,13+,16+,17+,18+/m0/s1

Standard InChI Key:  VSWCXOCNKMYFAQ-NYMASUJMSA-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: 478.41

Molecular Weight (Monoisotopic): 478.1336

AlogP: -2.43

#Rotatable Bonds: 9

Polar Surface Area: 224.56

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.00

CX Basic pKa:

CX LogP: -2.28

CX LogD: -8.98

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -0.07

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