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3-(2-Methylbenzyl)-2,4,5-trioxoimidazolidin-1-ylpropionamide ID: ALA1762076
Chembl Id: CHEMBL1762076
PubChem CID: 52915629
Max Phase: Preclinical
Molecular Formula: C14H15N3O4
Molecular Weight: 289.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccccc1CN1C(=O)C(=O)N(CCC(N)=O)C1=O
Standard InChI: InChI=1S/C14H15N3O4/c1-9-4-2-3-5-10(9)8-17-13(20)12(19)16(14(17)21)7-6-11(15)18/h2-5H,6-8H2,1H3,(H2,15,18)
Standard InChI Key: UKWTUQPRYJYYDL-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: 289.29Molecular Weight (Monoisotopic): 289.1063AlogP: 0.16#Rotatable Bonds: 5Polar Surface Area: 100.78Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 0.39CX LogD: 0.39Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.62Np Likeness Score: -1.45
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 ]