ID: ALA4867418

Max Phase: Preclinical

Molecular Formula: C15H26N4O5

Molecular Weight: 342.40

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)NN)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C15H26N4O5/c1-4-10(5-2)24-12-7-9(14(21)22)6-11(18-15(23)19-16)13(12)17-8(3)20/h7,10-13H,4-6,16H2,1-3H3,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12+,13+/m0/s1

Standard InChI Key:  XWXSSLIMXVSEKN-YNEHKIRRSA-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: 342.40

Molecular Weight (Monoisotopic): 342.1903

AlogP: 0.02

#Rotatable Bonds: 7

Polar Surface Area: 142.78

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.39

CX Basic pKa: 3.04

CX LogP: -0.60

CX LogD: -3.31

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.25

Np Likeness Score: 0.57

References

1. Zhao H, Jiang S, Ye Z, Zhu H, Hu B, Meng P, Hu Y, Zhang H, Wang K, Wang J, Tian Y..  (2021)  Discovery of hydrazide-containing oseltamivir analogues as potent inhibitors of influenza A neuraminidase.,  221  [PMID:34082224] [10.1016/j.ejmech.2021.113567]

Source

Source(1):

• Scientific Literature