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

ID: ALA5268220

Chembl Id: CHEMBL5268220

Max Phase: Preclinical

Molecular Formula: C39H41FN4O6

Molecular Weight: 680.78

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H]1C(n2cc([C@@](C)(O)c3cccc(F)c3)nn2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1

Standard InChI:  InChI=1S/C39H41FN4O6/c1-27(45)41-35-37(49-25-30-17-10-5-11-18-30)36(48-24-29-15-8-4-9-16-29)33(26-47-23-28-13-6-3-7-14-28)50-38(35)44-22-34(42-43-44)39(2,46)31-19-12-20-32(40)21-31/h3-22,33,35-38,46H,23-26H2,1-2H3,(H,41,45)/t33-,35+,36+,37-,38?,39+/m1/s1

Standard InChI Key:  LQMZOIYPHACWFF-MVTMNBASSA-N

Alternative Forms

1. Parent:

   

   ALA5268220

   ---

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: 680.78

Molecular Weight (Monoisotopic): 680.3010

AlogP: 5.46

#Rotatable Bonds: 14

Polar Surface Area: 116.96

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.16

Np Likeness Score: -0.34

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