ID: ALA3578055

Max Phase: Preclinical

Molecular Formula: C27H35N3O5Si

Molecular Weight: 509.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](NC(=O)c3cccc4ccccc34)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C27H35N3O5Si/c1-17-15-30(26(33)29-24(17)31)23-14-21(22(35-23)16-34-36(5,6)27(2,3)4)28-25(32)20-13-9-11-18-10-7-8-12-19(18)20/h7-13,15,21-23H,14,16H2,1-6H3,(H,28,32)(H,29,31,33)/t21-,22+,23+/m0/s1

Standard InChI Key:  VDTSJPHWTACTNN-YTFSRNRJSA-N

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

Properties

Molecular Weight: 509.68

Molecular Weight (Monoisotopic): 509.2346

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