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(3-Benzyl-2,4,5-trioxo-imidazolidin-1-yl)-acetic acid ID: ALA292639
Chembl Id: CHEMBL292639
Cas Number: 128043-86-7
PubChem CID: 2767607
Max Phase: Preclinical
Molecular Formula: C12H10N2O5
Molecular Weight: 262.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
Standard InChI: InChI=1S/C12H10N2O5/c15-9(16)7-14-11(18)10(17)13(12(14)19)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
Standard InChI Key: HZESXSJIWNIMKF-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: 262.22Molecular Weight (Monoisotopic): 262.0590AlogP: 0.06#Rotatable Bonds: 4Polar Surface Area: 94.99Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.45CX Basic pKa: ┄CX LogP: 0.45CX LogD: -2.94Aromatic Rings: 1Heavy Atoms: 19QED Weighted: 0.61Np Likeness Score: -1.15
References 1. Ishii A, Kotani T, Nagaki Y, Shibayama Y, Toyomaki Y, Okukado N, Ienaga K, Okamoto K.. (1996) Highly selective aldose reductase inhibitors. 1. 3-(Arylalkyl)-2,4,5-trioxoimidazolidine-1-acetic acids., 39 (9): [PMID:8627616 ] [10.1021/jm9508393 ] 2. 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 ]