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6-(((2,3-dihydroxypropyl)amino)methyl)-5-iodopyrimidine-2,4(1H,3H)-dione ID: ALA4472112
Chembl Id: CHEMBL4472112
PubChem CID: 155535389
Max Phase: Preclinical
Molecular Formula: C8H12IN3O4
Molecular Weight: 341.11
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=c1[nH]c(CNCC(O)CO)c(I)c(=O)[nH]1
Standard InChI: InChI=1S/C8H12IN3O4/c9-6-5(2-10-1-4(14)3-13)11-8(16)12-7(6)15/h4,10,13-14H,1-3H2,(H2,11,12,15,16)
Standard InChI Key: KIDWOWZPRJLYHF-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: 341.11Molecular Weight (Monoisotopic): 340.9873AlogP: -1.89#Rotatable Bonds: 5Polar Surface Area: 118.21Molecular Species: NEUTRALHBA: 5HBD: 5#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.67CX Basic pKa: 6.95CX LogP: -2.18CX LogD: -2.13Aromatic Rings: 1Heavy Atoms: 16QED Weighted: 0.40Np Likeness Score: -0.32
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 ]