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

ID: ALA4468358

Chembl Id: CHEMBL4468358

PubChem CID: 155533071

Max Phase: Preclinical

Molecular Formula: C24H33BrN6O3

Molecular Weight: 533.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H33BrN6O3/c1-4-20(5-2)34-22-11-17(10-21(26)23(22)28-15(3)32)24(33)27-12-19-14-31(30-29-19)13-16-6-8-18(25)9-7-16/h6-9,11,14,20-23H,4-5,10,12-13,26H2,1-3H3,(H,27,33)(H,28,32)/t21-,22+,23+/m0/s1

Standard InChI Key:  TXRLPQZHHXZMTH-YTFSRNRJSA-N

Alternative Forms

1. Parent:

   

   ALA4468358

   ---

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: 533.47

Molecular Weight (Monoisotopic): 532.1798

AlogP: 2.44

#Rotatable Bonds: 10

Polar Surface Area: 124.16

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.59

CX Basic pKa: 9.11

CX LogP: 2.19

CX LogD: 0.49

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.56

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