N-((2S,3S,5R)-2-(((tert-But1-((2S,3S,5R)-2-(((tert-Butyldimethylsilyl)oxy)-methyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-tetrahydrofuran-3-yl)-3-phenylurea

ID: ALA3578067

Chembl Id: CHEMBL3578067

PubChem CID: 122178235

Max Phase: Preclinical

Molecular Formula: C23H34N4O5Si

Molecular Weight: 474.63

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](NC(=O)Nc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C23H34N4O5Si/c1-15-13-27(22(30)26-20(15)28)19-12-17(25-21(29)24-16-10-8-7-9-11-16)18(32-19)14-31-33(5,6)23(2,3)4/h7-11,13,17-19H,12,14H2,1-6H3,(H2,24,25,29)(H,26,28,30)/t17-,18+,19+/m0/s1

Standard InChI Key:  YWNGKIFQKBXGGM-IPMKNSEASA-N

Alternative Forms

  1. Parent:

    ALA3578067

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Associated Targets(non-human)

Dengue virus (413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
unidentified influenza virus (265 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human betaherpesvirus 5 (5122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Hepatitis C virus (23859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
West Nile virus (623 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 474.63Molecular Weight (Monoisotopic): 474.2298AlogP: #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