ID: ALA1290408

Max Phase: Preclinical

Molecular Formula: C16H24N4O9

Molecular Weight: 416.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]2O)nn1

Standard InChI:  InChI=1S/C16H24N4O9/c1-16(2,28)10-4-20(19-18-10)5-11(24)17-12-7(22)3-9(15(26)27)29-14(12)13(25)8(23)6-21/h3-4,7-8,12-14,21-23,25,28H,5-6H2,1-2H3,(H,17,24)(H,26,27)/t7-,8+,12+,13+,14+/m0/s1

Standard InChI Key:  VTGIGZCPPXSYPL-YOLTXAATSA-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: 416.39

Molecular Weight (Monoisotopic): 416.1543

AlogP: -3.57

#Rotatable Bonds: 8

Polar Surface Area: 207.49

Molecular Species: ACID

HBA: 11

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.04

CX Basic pKa:

CX LogP: -3.65

CX LogD: -7.12

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: 0.18

References

1. Zou Y, Albohy A, Sandbhor M, Cairo CW..  (2010)  Inhibition of human neuraminidase 3 (NEU3) by C9-triazole derivatives of 2,3-didehydro-N-acetyl-neuraminic acid.,  20  (24): [PMID:21036040] [10.1016/j.bmcl.2010.09.111]

Source

Source(1):

• Scientific Literature