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1-(4-bromobenzyl)-3-phenylimidazolidine-2,4-dione ID: ALA3741421
Chembl Id: CHEMBL3741421
PubChem CID: 127041713
Max Phase: Preclinical
Molecular Formula: C16H13BrN2O2
Molecular Weight: 345.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1CN(Cc2ccc(Br)cc2)C(=O)N1c1ccccc1
Standard InChI: InChI=1S/C16H13BrN2O2/c17-13-8-6-12(7-9-13)10-18-11-15(20)19(16(18)21)14-4-2-1-3-5-14/h1-9H,10-11H2
Standard InChI Key: VSBVLRGFWHYESG-UHFFFAOYSA-N
Associated Targets(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: 345.20Molecular Weight (Monoisotopic): 344.0160AlogP: 3.42#Rotatable Bonds: 3Polar Surface Area: 40.62Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.94CX Basic pKa: ┄CX LogP: 3.15CX LogD: 3.15Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.80Np Likeness Score: -1.20
References 1. Castagna D, Duffy EL, Semaan D, Young LC, Pritchard JM, Macdonald SJF, Budd DC, Jamieson C, Watson AJB. (2015) Identification of a novel class of autotaxin inhibitors through cross-screening, 6 (6): [10.1039/C5MD00081E ]