ID: ALA4294730

Max Phase: Preclinical

Molecular Formula: C17H28N2O8

Molecular Weight: 388.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CC

Standard InChI:  InChI=1S/C17H28N2O8/c1-3-5-6-13(23)18-8-10(21)15(24)16-14(19-12(22)4-2)9(20)7-11(27-16)17(25)26/h7,9-10,14-16,20-21,24H,3-6,8H2,1-2H3,(H,18,23)(H,19,22)(H,25,26)/t9-,10+,14+,15+,16+/m0/s1

Standard InChI Key:  GRADYJXUPBTYGB-MRAUBSEZSA-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: 388.42

Molecular Weight (Monoisotopic): 388.1846

AlogP: -1.36

#Rotatable Bonds: 10

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: 3.27

CX Basic pKa:

CX LogP: -1.69

CX LogD: -5.12

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.27

Np Likeness Score: 0.74

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