ID: ALA4454422

Max Phase: Preclinical

Molecular Formula: C26H27N5O8

Molecular Weight: 537.53

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(NC(=O)c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C26H27N5O8/c1-14(32)27-22-19(33)11-21(26(37)38)39-24(22)23(35)20(34)13-31-12-18(29-30-31)15-7-9-17(10-8-15)28-25(36)16-5-3-2-4-6-16/h2-12,19-20,22-24,33-35H,13H2,1H3,(H,27,32)(H,28,36)(H,37,38)/t19-,20+,22+,23+,24+/m0/s1

Standard InChI Key:  JXUFXUXGPMPFCY-DGWCAWEPSA-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: 537.53

Molecular Weight (Monoisotopic): 537.1860

AlogP: 0.15

#Rotatable Bonds: 9

Polar Surface Area: 196.13

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.22

CX Basic pKa:

CX LogP: -0.02

CX LogD: -3.47

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.35

References

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

Source

Source(1):

• Patent Bioactivity Data