ID: ALA4295174

Max Phase: Preclinical

Molecular Formula: C14H23NO8

Molecular Weight: 333.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(=O)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/C14H23NO8/c1-6(2)3-10(19)15-11-7(17)4-9(14(21)22)23-13(11)12(20)8(18)5-16/h4,6-8,11-13,16-18,20H,3,5H2,1-2H3,(H,15,19)(H,21,22)/t7-,8+,11+,12+,13+/m0/s1

Standard InChI Key:  HOERPSMDTOWVHO-RFCPQYNYSA-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: 333.34

Molecular Weight (Monoisotopic): 333.1424

AlogP: -2.04

#Rotatable Bonds: 7

Polar Surface Area: 156.55

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.19

CX Basic pKa:

CX LogP: -2.26

CX LogD: -5.70

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.31

Np Likeness Score: 1.21

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