5-iodo-6-(piperidin-1-ylmethyl)pyrimidine-2,4(1H,3H)-dione

ID: ALA4527207

Chembl Id: CHEMBL4527207

PubChem CID: 155544311

Max Phase: Preclinical

Molecular Formula: C10H14IN3O2

Molecular Weight: 335.15

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(CN2CCCCC2)c(I)c(=O)[nH]1

Standard InChI:  InChI=1S/C10H14IN3O2/c11-8-7(12-10(16)13-9(8)15)6-14-4-2-1-3-5-14/h1-6H2,(H2,12,13,15,16)

Standard InChI Key:  MRYRITLXISAESU-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4527207

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Associated Targets(Human)

TYMP Tclin Thymidine phosphorylase (504 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: 335.15Molecular Weight (Monoisotopic): 335.0131AlogP: 0.65#Rotatable Bonds: 2
Polar Surface Area: 68.96Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.57CX Basic pKa: 6.54CX LogP: 0.59CX LogD: 0.54
Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.78Np Likeness Score: -1.09

References

1. de Moura Sperotto ND, Deves Roth C, Rodrigues-Junior VS, Ev Neves C, Reisdorfer Paula F, da Silva Dadda A, Bergo P, Freitas de Freitas T, Souza Macchi F, Moura S, Duarte de Souza AP, Campos MM, Valim Bizarro C, Santos DS, Basso LA, Machado P..  (2019)  Design of Novel Inhibitors of Human Thymidine Phosphorylase: Synthesis, Enzyme Inhibition, in Vitro Toxicity, and Impact on Human Glioblastoma Cancer.,  62  (3): [PMID:30615449] [10.1021/acs.jmedchem.8b01305]

Source