(3R,4R,5S)-4-acetamido-5-amino-N-(2-(1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)propan-2-yl)-3-(pentan-3-yloxy)cyclohex-1-enecarboxamide

ID: ALA4553522

Chembl Id: CHEMBL4553522

PubChem CID: 155555381

Max Phase: Preclinical

Molecular Formula: C29H44N8O7

Molecular Weight: 616.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NC(C)(C)c2cn([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)nn2)C[C@H](N)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C29H44N8O7/c1-7-18(8-2)43-21-10-17(9-19(30)25(21)31-16(4)39)27(41)33-29(5,6)23-13-37(35-34-23)20-11-24(44-22(20)14-38)36-12-15(3)26(40)32-28(36)42/h10,12-13,18-22,24-25,38H,7-9,11,14,30H2,1-6H3,(H,31,39)(H,33,41)(H,32,40,42)/t19-,20-,21+,22+,24+,25+/m0/s1

Standard InChI Key:  MOZWWWRWEDYTSF-RLYVBIMQSA-N

Alternative Forms

1. Parent:

   

   ALA4553522

   ---

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

Calculated Properties

Molecular Weight: 616.72

Molecular Weight (Monoisotopic): 616.3333

AlogP: 0.04

#Rotatable Bonds: 11

Polar Surface Area: 208.48

Molecular Species: BASE

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.96

CX Basic pKa: 10.02

CX LogP: -0.27

CX LogD: -1.60

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: 0.29

References

1. Ju H, Xiu S, Ding X, Shang M, Jia R, Huang B, Zhan P, Liu X..  (2020)  Discovery of novel 1,2,3-triazole oseltamivir derivatives as potent influenza neuraminidase inhibitors targeting the 430-cavity.,  187  [PMID:31835169] [10.1016/j.ejmech.2019.111940]

Source

Source(1):

• Scientific Literature