ID: ALA4289116

Max Phase: Preclinical

Molecular Formula: C15H24N2O8

Molecular Weight: 360.36

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H24N2O8/c1-3-4-11(21)16-6-9(20)13(22)14-12(17-7(2)18)8(19)5-10(25-14)15(23)24/h5,8-9,12-14,19-20,22H,3-4,6H2,1-2H3,(H,16,21)(H,17,18)(H,23,24)/t8-,9+,12+,13+,14+/m0/s1

Standard InChI Key:  HDVFVFWGTRXVSQ-ZZEHVWSGSA-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: -2.14

#Rotatable Bonds: 8

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: -2.83

CX LogD: -6.28

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.29

Np Likeness Score: 0.85

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