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Ethyl [3-(2-methyl-benzyl)-2,4,5-trioxo-imidazolidin-1-yl]ethanoate ID: ALA1762072
Chembl Id: CHEMBL1762072
PubChem CID: 10518587
Max Phase: Preclinical
Molecular Formula: C15H16N2O5
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2C)C1=O
Standard InChI: InChI=1S/C15H16N2O5/c1-3-22-12(18)9-17-14(20)13(19)16(15(17)21)8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
Standard InChI Key: GSIJQHRBRXRQHM-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 304.30Molecular Weight (Monoisotopic): 304.1059AlogP: 0.85#Rotatable Bonds: 5Polar Surface Area: 83.99Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 1.46CX LogD: 1.46Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.46Np Likeness Score: -1.49
References 1. Rajabi M, Mansell D, Freeman S, Bryce RA.. (2011) Structure-activity relationship of 2,4,5-trioxoimidazolidines as inhibitors of thymidine phosphorylase., 46 (4): [PMID:21324566 ] [10.1016/j.ejmech.2011.01.035 ]