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

ID: ALA4463508

Chembl Id: CHEMBL4463508

PubChem CID: 155530207

Max Phase: Preclinical

Molecular Formula: C25H36N6O3

Molecular Weight: 468.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CCc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C25H36N6O3/c1-4-21(5-2)34-23-14-19(13-22(26)24(23)28-17(3)32)25(33)27-15-20-16-31(30-29-20)12-11-18-9-7-6-8-10-18/h6-10,14,16,21-24H,4-5,11-13,15,26H2,1-3H3,(H,27,33)(H,28,32)/t22-,23+,24+/m0/s1

Standard InChI Key:  UVQVYAJDYQKKTD-RBZQAINGSA-N

Alternative Forms

1. Parent:

   

   ALA4463508

   ---

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: 468.60

Molecular Weight (Monoisotopic): 468.2849

AlogP: 1.87

#Rotatable Bonds: 11

Polar Surface Area: 124.16

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.61

CX Basic pKa: 9.11

CX LogP: 1.71

CX LogD: 0.01

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -0.40

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