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6-(((2,3-dihydroxypropyl)(methyl)amino)methyl)-5-iodopyrimidine-2,4(1H,3H)-dione ID: ALA4435521
Chembl Id: CHEMBL4435521
PubChem CID: 155511213
Max Phase: Preclinical
Molecular Formula: C9H14IN3O4
Molecular Weight: 355.13
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CN(Cc1[nH]c(=O)[nH]c(=O)c1I)CC(O)CO
Standard InChI: InChI=1S/C9H14IN3O4/c1-13(2-5(15)4-14)3-6-7(10)8(16)12-9(17)11-6/h5,14-15H,2-4H2,1H3,(H2,11,12,16,17)
Standard InChI Key: MWLSVAIYCAMUSK-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: 355.13Molecular Weight (Monoisotopic): 355.0029AlogP: -1.55#Rotatable Bonds: 5Polar Surface Area: 109.42Molecular Species: NEUTRALHBA: 5HBD: 4#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.53CX Basic pKa: 5.92CX LogP: -1.48CX LogD: -1.58Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.48Np Likeness Score: -0.72
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 ]