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

ID: ALA4438272

Chembl Id: CHEMBL4438272

PubChem CID: 155512895

Max Phase: Preclinical

Molecular Formula: C23H37N7O5

Molecular Weight: 491.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CC(=O)N3CCOCC3)nn2)C[C@H](N)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C23H37N7O5/c1-4-18(5-2)35-20-11-16(10-19(24)22(20)26-15(3)31)23(33)25-12-17-13-30(28-27-17)14-21(32)29-6-8-34-9-7-29/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:  BKIKKPOAGTUSNF-TUNNFDKTSA-N

Alternative Forms

1. Parent:

   

   ALA4438272

   ---

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: 491.59

Molecular Weight (Monoisotopic): 491.2856

AlogP: -0.51

#Rotatable Bonds: 10

Polar Surface Area: 153.70

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.61

CX Basic pKa: 9.11

CX LogP: -1.40

CX LogD: -3.10

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.81

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