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5-Bromo-2-methylene-2,3-dihydro-1H-inden-1-one ID: ALA3337749
Chembl Id: CHEMBL3337749
PubChem CID: 10911160
Max Phase: Preclinical
Molecular Formula: C10H7BrO
Molecular Weight: 223.07
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: C=C1Cc2cc(Br)ccc2C1=O
Standard InChI: InChI=1S/C10H7BrO/c1-6-4-7-5-8(11)2-3-9(7)10(6)12/h2-3,5H,1,4H2
Standard InChI Key: HBUHUMFPBJAYTG-UHFFFAOYSA-N
Associated Targets(Human) 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: 223.07Molecular Weight (Monoisotopic): 221.9680AlogP: 2.74#Rotatable Bonds: ┄Polar Surface Area: 17.07Molecular Species: ┄HBA: 1HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.06CX LogD: 3.06Aromatic Rings: 1Heavy Atoms: 12QED Weighted: 0.62Np Likeness Score: 0.19
References 1. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD.. (2014) Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases., 24 (22): [PMID:25293447 ] [10.1016/j.bmcl.2014.09.047 ]
