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6-(((2-hydroxyethyl)amino)methyl)-5-iodopyrimidine-2,4(1H,3H)-dione ID: ALA4468378
Chembl Id: CHEMBL4468378
PubChem CID: 155532857
Max Phase: Preclinical
Molecular Formula: C7H10IN3O3
Molecular Weight: 311.08
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=c1[nH]c(CNCCO)c(I)c(=O)[nH]1
Standard InChI: InChI=1S/C7H10IN3O3/c8-5-4(3-9-1-2-12)10-7(14)11-6(5)13/h9,12H,1-3H2,(H2,10,11,13,14)
Standard InChI Key: YYCABDGVMCZHSK-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: 311.08Molecular Weight (Monoisotopic): 310.9767AlogP: -1.25#Rotatable Bonds: 4Polar Surface Area: 97.98Molecular Species: NEUTRALHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.75CX Basic pKa: 7.09CX LogP: -1.68CX LogD: -1.59Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.41Np Likeness Score: -0.43
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 ]