ID: ALA4566092

Max Phase: Preclinical

Molecular Formula: C25H29N3O5Si

Molecular Weight: 479.61

Molecule Type: Unknown

Representations

Canonical SMILES:  C[Si](C)(C)c1cn(C[C@H](O)[C@H]2OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)nn1

Standard InChI:  InChI=1S/C25H29N3O5Si/c1-34(2,3)21-15-28(27-26-21)14-20(29)22-23(31-16-18-10-6-4-7-11-18)24(25(30)33-22)32-17-19-12-8-5-9-13-19/h4-13,15,20,22,29H,14,16-17H2,1-3H3/t20-,22+/m0/s1

Standard InChI Key:  BUJPFYYFRJBXRN-RBBKRZOGSA-N

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

Properties

Molecular Weight: 479.61

Molecular Weight (Monoisotopic): 479.1876

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Macan AM, Harej A, Cazin I, Klobučar M, Stepanić V, Pavelić K, Pavelić SK, Schols D, Snoeck R, Andrei G, Raić-Malić S..  (2019)  Antitumor and antiviral activities of 4-substituted 1,2,3-triazolyl-2,3-dibenzyl-L-ascorbic acid derivatives.,  184  [PMID:31586832] [10.1016/j.ejmech.2019.111739]

Source

Source(1):

• Scientific Literature