1-((2R,4S,5S)-4-(4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl)-5-(phenyltellanylmethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4756621

Chembl Id: CHEMBL4756621

PubChem CID: 162655981

Max Phase: Preclinical

Molecular Formula: C19H21N5O4Te

Molecular Weight: 511.01

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(CO)nn3)[C@@H](C[Te]c3ccccc3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C19H21N5O4Te/c1-12-8-23(19(27)20-18(12)26)17-7-15(24-9-13(10-25)21-22-24)16(28-17)11-29-14-5-3-2-4-6-14/h2-6,8-9,15-17,25H,7,10-11H2,1H3,(H,20,26,27)/t15-,16+,17+/m0/s1

Standard InChI Key:  VEEYIGRGIKNDJS-GVDBMIGSSA-N

Alternative Forms

  1. Parent:

    ALA4756621

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Associated Targets(Human)

MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
5637 (630 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: 511.01Molecular Weight (Monoisotopic): 513.0656AlogP: #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. Oliveira Rocha AM,Severo Sabedra Sousa F,Mascarenhas Borba V,S Munchen T,Guerin Leal J,Dorneles Rodrigues OE,G Fronza M,Savegnago L,Collares T,Kömmling Seixas F.  (2020)  Evaluation of the effect of synthetic compounds derived from azidothymidine on MDA-MB-231 type breast cancer cells.,  30  (17.0): [PMID:32738968] [10.1016/j.bmcl.2020.127365]

Source