N-((3S,4R,5R,6R)-4,5-bis(benzyloxy)-6-((benzyloxy)methyl)-2-(4-(2,4-difluorophenyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3-yl)acetamide

ID: ALA5277151

Chembl Id: CHEMBL5277151

Max Phase: Preclinical

Molecular Formula: C37H36F2N4O5

Molecular Weight: 654.71

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H]1C(n2cc(-c3ccc(F)cc3F)nn2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1

Standard InChI:  InChI=1S/C37H36F2N4O5/c1-25(44)40-34-36(47-23-28-15-9-4-10-16-28)35(46-22-27-13-7-3-8-14-27)33(24-45-21-26-11-5-2-6-12-26)48-37(34)43-20-32(41-42-43)30-18-17-29(38)19-31(30)39/h2-20,33-37H,21-24H2,1H3,(H,40,44)/t33-,34+,35+,36-,37?/m1/s1

Standard InChI Key:  NBVMJIJODJZQMY-HRKBRENZSA-N

Alternative Forms

1. Parent:

   

   ALA5277151

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 654.71

Molecular Weight (Monoisotopic): 654.2654

AlogP: 6.01

#Rotatable Bonds: 13

Polar Surface Area: 96.73

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.42

CX Basic pKa: ┄

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.17

Np Likeness Score: -0.48

References

1. Qiu Y, Li X, He X, Pu J, Zhang J, Lu S..  (2020)  Computational methods-guided design of modulators targeting protein-protein interactions (PPIs).,  207  [PMID:32871340] [10.1016/j.ejmech.2020.112764]

Source

Source(1):

• Scientific Literature