ID: ALA4454277

Max Phase: Preclinical

Molecular Formula: C21H25N5O8

Molecular Weight: 475.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CNC(=O)c3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O

Standard InChI:  InChI=1S/C21H25N5O8/c1-11(27)23-17-14(28)7-16(21(32)33)34-19(17)18(30)15(29)10-26-9-13(24-25-26)8-22-20(31)12-5-3-2-4-6-12/h2-7,9,14-15,17-19,28-30H,8,10H2,1H3,(H,22,31)(H,23,27)(H,32,33)/t14-,15+,17+,18+,19+/m0/s1

Standard InChI Key:  XHRCPSHYBDBWPD-ZPKKHLQPSA-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: 475.46

Molecular Weight (Monoisotopic): 475.1703

AlogP: -1.84

#Rotatable Bonds: 9

Polar Surface Area: 196.13

Molecular Species: ACID

HBA: 10

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.99

CX Basic pKa: 0.05

CX LogP: -2.27

CX LogD: -5.75

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: -0.26

References

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

Source

Source(1):

• Patent Bioactivity Data