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6-((dipropylamino)methyl)-5-iodopyrimidine-2,4(1H,3H)-dione ID: ALA4582134
Chembl Id: CHEMBL4582134
PubChem CID: 155562020
Max Phase: Preclinical
Molecular Formula: C11H18IN3O2
Molecular Weight: 351.19
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCN(CCC)Cc1[nH]c(=O)[nH]c(=O)c1I
Standard InChI: InChI=1S/C11H18IN3O2/c1-3-5-15(6-4-2)7-8-9(12)10(16)14-11(17)13-8/h3-7H2,1-2H3,(H2,13,14,16,17)
Standard InChI Key: JWMFASAGPDWMGV-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: 351.19Molecular Weight (Monoisotopic): 351.0444AlogP: 1.29#Rotatable Bonds: 6Polar Surface Area: 68.96Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.70CX Basic pKa: 7.01CX LogP: 1.23CX LogD: 1.30Aromatic Rings: 1Heavy Atoms: 17QED Weighted: 0.76Np Likeness Score: -1.12
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 ]