N-((2S,3S,5R)-2-(((tert-Butyldimethylsilyl)oxy)methyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-2,2,2-triphenylacetamide

ID: ALA3578053

PubChem CID: 122178221

Max Phase: Preclinical

Molecular Formula: C36H43N3O5Si

Molecular Weight: 625.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](NC(=O)C(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C36H43N3O5Si/c1-25-23-39(34(42)38-32(25)40)31-22-29(30(44-31)24-43-45(5,6)35(2,3)4)37-33(41)36(26-16-10-7-11-17-26,27-18-12-8-13-19-27)28-20-14-9-15-21-28/h7-21,23,29-31H,22,24H2,1-6H3,(H,37,41)(H,38,40,42)/t29-,30+,31+/m0/s1

Standard InChI Key:  VLHHZHMOZYCCLW-OJDZSJEKSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3578053

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 625.84

Molecular Weight (Monoisotopic): 625.2972

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. Vernekar SK, Qiu L, Zhang J, Kankanala J, Li H, Geraghty RJ, Wang Z..  (2015)  5'-Silylated 3'-1,2,3-triazolyl Thymidine Analogues as Inhibitors of West Nile Virus and Dengue Virus.,  58  (9): [PMID:25909386] [10.1021/acs.jmedchem.5b00327]

Source

Source(1):

• Scientific Literature