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2,6-Bis-(4-fluorophenyl)-dispiro[2.1.2.3]decan-4-one ID: ALA3220155
Chembl Id: CHEMBL3220155
PubChem CID: 46859196
Max Phase: Preclinical
Molecular Formula: C22H20F2O
Molecular Weight: 338.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C2(CCCC13CC3c1ccc(F)cc1)CC2c1ccc(F)cc1
Standard InChI: InChI=1S/C22H20F2O/c23-16-6-2-14(3-7-16)18-12-21(18)10-1-11-22(20(21)25)13-19(22)15-4-8-17(24)9-5-15/h2-9,18-19H,1,10-13H2
Standard InChI Key: JCDLEAKSDWPKHB-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: 338.40Molecular Weight (Monoisotopic): 338.1482AlogP: 5.37#Rotatable Bonds: 2Polar Surface Area: 17.07Molecular Species: ┄HBA: 1HBD: ┄#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.89CX LogD: 5.89Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.72Np Likeness Score: 0.29
References 1. Tripathi RP, Pandey J, Kukshal V, Ajay A, Mishra M, Dube D, Chopra D, Dwivedi R, Chaturvedi V, Ramachandran R. (2011) Synthesis, in silico screening and bioevaluation of dispiro-cycloalkanones as antitubercular and mycobacterial NAD+-dependent DNA ligase inhibitors, 2 (5): [10.1039/C0MD00246A ]