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

ID: ALA4462524

Chembl Id: CHEMBL4462524

PubChem CID: 155529233

Max Phase: Preclinical

Molecular Formula: C23H37N7O4

Molecular Weight: 475.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CC(=O)N3CCCC3)nn2)C[C@H](N)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C23H37N7O4/c1-4-18(5-2)34-20-11-16(10-19(24)22(20)26-15(3)31)23(33)25-12-17-13-30(28-27-17)14-21(32)29-8-6-7-9-29/h11,13,18-20,22H,4-10,12,14,24H2,1-3H3,(H,25,33)(H,26,31)/t19-,20+,22+/m0/s1

Standard InChI Key:  GMKSZRBAAWFTBE-TUNNFDKTSA-N

Alternative Forms

1. Parent:

   

   ALA4462524

   ---

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: 475.59

Molecular Weight (Monoisotopic): 475.2907

AlogP: 0.25

#Rotatable Bonds: 10

Polar Surface Area: 144.47

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.61

CX Basic pKa: 9.11

CX LogP: -0.78

CX LogD: -2.48

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.66

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