(3R,4R,5S)-4-acetamido-5-amino-N-((1-(4-nitrobenzyl)-1H-1,2,3-triazol-4-yl)methyl)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxamide

ID: ALA4565515

Chembl Id: CHEMBL4565515

PubChem CID: 155554236

Max Phase: Preclinical

Molecular Formula: C24H33N7O5

Molecular Weight: 499.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C24H33N7O5/c1-4-20(5-2)36-22-11-17(10-21(25)23(22)27-15(3)32)24(33)26-12-18-14-30(29-28-18)13-16-6-8-19(9-7-16)31(34)35/h6-9,11,14,20-23H,4-5,10,12-13,25H2,1-3H3,(H,26,33)(H,27,32)/t21-,22+,23+/m0/s1

Standard InChI Key:  AGDGJKFKCMAGJI-YTFSRNRJSA-N

Alternative Forms

1. Parent:

   

   ALA4565515

   ---

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: 499.57

Molecular Weight (Monoisotopic): 499.2543

AlogP: 1.59

#Rotatable Bonds: 11

Polar Surface Area: 167.30

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.59

CX Basic pKa: 9.11

CX LogP: 1.36

CX LogD: -0.34

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.73

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