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5-iodo-6-((piperidin-1-ylamino)methyl)pyrimidine-2,4(1H,3H)-dione ID: ALA4542724
Chembl Id: CHEMBL4542724
PubChem CID: 155551820
Max Phase: Preclinical
Molecular Formula: C11H16IN3O2
Molecular Weight: 349.17
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=c1[nH]c(CNC2CCCCC2)c(I)c(=O)[nH]1
Standard InChI: InChI=1S/C11H16IN3O2/c12-9-8(14-11(17)15-10(9)16)6-13-7-4-2-1-3-5-7/h7,13H,1-6H2,(H2,14,15,16,17)
Standard InChI Key: KIHCCUSNYDCZRO-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 349.17Molecular Weight (Monoisotopic): 349.0287AlogP: 1.09#Rotatable Bonds: 3Polar Surface Area: 77.75Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.40CX Basic pKa: 8.31CX LogP: 0.41CX LogD: 0.32Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.72Np Likeness Score: -0.57
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 ]