1-[5-Hydroxymethyl-4-(2,8,9-trioxa-5-aza-1-sila-bicyclo[3.3.3]undec-1-yloxy)-tetrahydro-furan-2-yl]-5-methyl-1H-pyrimidine-2,4-dione

ID: ALA3084911

Chembl Id: CHEMBL3084911

PubChem CID: 497588

Max Phase: Preclinical

Molecular Formula: C16H25N3O8Si

Molecular Weight: 415.48

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](O[Si]34OCCN(CCO3)CCO4)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C16H25N3O8Si/c1-11-9-19(16(22)17-15(11)21)14-8-12(13(10-20)26-14)27-28-23-5-2-18(3-6-24-28)4-7-25-28/h9,12-14,20H,2-8,10H2,1H3,(H,17,21,22)/t12-,13+,14+/m0/s1

Standard InChI Key:  TWUJTASQAOBHQN-BFHYXJOUSA-N

Associated Targets(Human)

Breast cancer cell line (85 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Panel CNS (Carcinoma cell lines) (148 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 415.48Molecular Weight (Monoisotopic): 415.1411AlogP: #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. Black CA, Ucci JW, Vorpagel JS, Mauck MC, Fenlon EE..  (2002)  Stereoselective and improved syntheses and anticancer testing of 3'-O-silatranylthymidines.,  12  (24): [PMID:12443767] [10.1016/s0960-894x(02)00820-x]

Source