(3R,4R,5S)-4-acetamido-5-amino-N-((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)methyl)-3-(pentan-3-yloxy)cyclohex-1-enecarboxamide

ID: ALA4532651

Chembl Id: CHEMBL4532651

PubChem CID: 155547854

Max Phase: Preclinical

Molecular Formula: C27H40N8O7

Molecular Weight: 588.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn([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/C27H40N8O7/c1-5-18(6-2)41-21-8-16(7-19(28)24(21)30-15(4)37)26(39)29-10-17-12-35(33-32-17)20-9-23(42-22(20)13-36)34-11-14(3)25(38)31-27(34)40/h8,11-12,18-24,36H,5-7,9-10,13,28H2,1-4H3,(H,29,39)(H,30,37)(H,31,38,40)/t19-,20-,21+,22+,23+,24+/m0/s1

Standard InChI Key:  IKKZMURXPGIWRT-ZJCHSKCTSA-N

Alternative Forms

1. Parent:

   

   ALA4532651

   ---

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: 588.67

Molecular Weight (Monoisotopic): 588.3020

AlogP: -0.69

#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: 9.05

CX LogP: -1.27

CX LogD: -2.60

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: 0.13

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