ID: ALA4281100

Max Phase: Preclinical

Molecular Formula: C14H21NO8

Molecular Weight: 331.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C2CCC2)[C@H]([C@H](O)[C@H](O)CO)O1

Standard InChI:  InChI=1S/C14H21NO8/c16-5-8(18)11(19)12-10(15-13(20)6-2-1-3-6)7(17)4-9(23-12)14(21)22/h4,6-8,10-12,16-19H,1-3,5H2,(H,15,20)(H,21,22)/t7-,8+,10+,11+,12+/m0/s1

Standard InChI Key:  QRUHEHZWGDXEOE-RULNCXCMSA-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: 331.32

Molecular Weight (Monoisotopic): 331.1267

AlogP: -2.29

#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: 3.28

CX Basic pKa:

CX LogP: -2.46

CX LogD: -5.89

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: 0.88

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