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

ID: ALA4445817

Chembl Id: CHEMBL4445817

PubChem CID: 155518269

Max Phase: Preclinical

Molecular Formula: C25H35N7O5

Molecular Weight: 513.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn(Cc3ccc([N+](=O)[O-])cc3)nn2)C[C@H](N)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C25H35N7O5/c1-4-21(5-2)37-23-13-18(12-22(26)24(23)28-16(3)33)25(34)27-11-10-19-15-31(30-29-19)14-17-6-8-20(9-7-17)32(35)36/h6-9,13,15,21-24H,4-5,10-12,14,26H2,1-3H3,(H,27,34)(H,28,33)/t22-,23+,24+/m0/s1

Standard InChI Key:  IVORERVVPLPJMZ-RBZQAINGSA-N

Alternative Forms

1. Parent:

   

   ALA4445817

   ---

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: 513.60

Molecular Weight (Monoisotopic): 513.2700

AlogP: 1.63

#Rotatable Bonds: 12

Polar Surface Area: 167.30

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.76

CX Basic pKa: 9.11

CX LogP: 1.60

CX LogD: -0.10

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.65

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