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2,6-Bis-(phenyl)-dispiro[2.1.2.3]decan-4-one ID: ALA3220154
Chembl Id: CHEMBL3220154
PubChem CID: 46859195
Max Phase: Preclinical
Molecular Formula: C22H22O
Molecular Weight: 302.42
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C1C2(CCCC13CC3c1ccccc1)CC2c1ccccc1
Standard InChI: InChI=1S/C22H22O/c23-20-21(14-18(21)16-8-3-1-4-9-16)12-7-13-22(20)15-19(22)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2
Standard InChI Key: HERAKZWCCNYPAM-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: 302.42Molecular Weight (Monoisotopic): 302.1671AlogP: 5.09#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: 5.60CX LogD: 5.60Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.76Np Likeness Score: 0.63
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 ]