ID: ALA4289583

Max Phase: Preclinical

Molecular Formula: C16H27NO8

Molecular Weight: 361.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(=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/C16H27NO8/c1-2-3-4-5-6-12(21)17-13-9(19)7-11(16(23)24)25-15(13)14(22)10(20)8-18/h7,9-10,13-15,18-20,22H,2-6,8H2,1H3,(H,17,21)(H,23,24)/t9-,10+,13+,14+,15+/m0/s1

Standard InChI Key:  IDORHNCYWWBDRE-HFTJKPBSSA-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: 361.39

Molecular Weight (Monoisotopic): 361.1737

AlogP: -1.12

#Rotatable Bonds: 10

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: -1.21

CX LogD: -4.64

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.27

Np Likeness Score: 1.11

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