ID: ALA4277834

Max Phase: Preclinical

Molecular Formula: C12H19NO8

Molecular Weight: 305.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(=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/C12H19NO8/c1-2-8(17)13-9-5(15)3-7(12(19)20)21-11(9)10(18)6(16)4-14/h3,5-6,9-11,14-16,18H,2,4H2,1H3,(H,13,17)(H,19,20)/t5-,6+,9+,10+,11+/m0/s1

Standard InChI Key:  QOEZQHJNDYABPZ-FAMUSVHTSA-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: 305.28

Molecular Weight (Monoisotopic): 305.1111

AlogP: -2.68

#Rotatable Bonds: 6

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: 3.35

CX Basic pKa:

CX LogP: -2.99

CX LogD: -6.40

Aromatic Rings: 0

Heavy Atoms: 21

QED Weighted: 0.31

Np Likeness Score: 1.19

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