(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)ethyl)-3-(pentan-3-yloxy)cyclohex-1-enecarboxamide

ID: ALA4591544

Chembl Id: CHEMBL4591544

PubChem CID: 155568217

Max Phase: Preclinical

Molecular Formula: C28H42N8O7

Molecular Weight: 602.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn([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/C28H42N8O7/c1-5-19(6-2)42-22-10-17(9-20(29)25(22)31-16(4)38)27(40)30-8-7-18-13-36(34-33-18)21-11-24(43-23(21)14-37)35-12-15(3)26(39)32-28(35)41/h10,12-13,19-25,37H,5-9,11,14,29H2,1-4H3,(H,30,40)(H,31,38)(H,32,39,41)/t20-,21-,22+,23+,24+,25+/m0/s1

Standard InChI Key:  MFUDTCAUXZMCKP-NCIBGLJCSA-N

Alternative Forms

1. Parent:

   

   ALA4591544

   ---

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: 602.69

Molecular Weight (Monoisotopic): 602.3176

AlogP: -0.65

#Rotatable Bonds: 12

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: 9.05

CX LogP: -1.04

CX LogD: -2.37

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: 0.18

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