ID: ALA4284515

Max Phase: Preclinical

Molecular Formula: C15H25NO8

Molecular Weight: 347.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)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/C15H25NO8/c1-7(2)3-4-11(20)16-12-8(18)5-10(15(22)23)24-14(12)13(21)9(19)6-17/h5,7-9,12-14,17-19,21H,3-4,6H2,1-2H3,(H,16,20)(H,22,23)/t8-,9+,12+,13+,14+/m0/s1

Standard InChI Key:  QDIVMKBNGSVEFX-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: 347.36

Molecular Weight (Monoisotopic): 347.1580

AlogP: -1.65

#Rotatable Bonds: 8

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: 3.26

CX Basic pKa:

CX LogP: -1.81

CX LogD: -5.24

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: 1.10

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