ID: ALA4467946

Max Phase: Preclinical

Molecular Formula: C10H14N4O8

Molecular Weight: 318.24

Molecule Type: Unknown

Representations

Canonical SMILES:  [N-]=[N+]=NC(=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/C10H14N4O8/c11-14-13-10(21)12-6-3(16)1-5(9(19)20)22-8(6)7(18)4(17)2-15/h1,3-4,6-8,15-18H,2H2,(H,12,21)(H,19,20)/t3-,4+,6+,7+,8+/m0/s1

Standard InChI Key:  BYWXTMONYJZRFH-LRGKAINGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 318.24

Molecular Weight (Monoisotopic): 318.0812

AlogP: -2.18

#Rotatable Bonds: 5

Polar Surface Area: 205.31

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.97

CX Basic pKa:

CX LogP: -3.38

CX LogD: -6.97

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.19

Np Likeness Score: 1.34

References

1.  (2018)  Methods of preventing or treating atherosclerosis with inhibitors of specific isoenzymes of human neuraminidase, 

Source

Source(1):

• Patent Bioactivity Data