ID: ALA228353

Max Phase: Preclinical

Molecular Formula: C14H20N2O5Si

Molecular Weight: 324.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H20N2O5Si/c1-22(2,3)5-4-9-7-16(14(20)15-13(9)19)12-6-10(18)11(8-17)21-12/h7,10-12,17-18H,6,8H2,1-3H3,(H,15,19,20)/t10-,11+,12+/m0/s1

Standard InChI Key:  UMTLYUONQGQZMA-QJPTWQEYSA-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: 324.41

Molecular Weight (Monoisotopic): 324.1141

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. Cristofoli WA, Wiebe LI, De Clercq E, Andrei G, Snoeck R, Balzarini J, Knaus EE..  (2007)  5-alkynyl analogs of arabinouridine and 2'-deoxyuridine: cytostatic activity against herpes simplex virus and varicella-zoster thymidine kinase gene-transfected cells.,  50  (12): [PMID:17518459] [10.1021/jm0701472]

2. Meneni S, Ott I, Sergeant CD, Sniady A, Gust R, Dembinski R..  (2007)  5-Alkynyl-2'-deoxyuridines: chromatography-free synthesis and cytotoxicity evaluation against human breast cancer cells.,  15  (8): [PMID:17336074] [10.1016/j.bmc.2007.01.048]

Source

Source(1):

• Scientific Literature