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

Alternative Forms

Associated Targets(Human)

LIG1 Tchem DNA ligase 1 (262 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
30 DNA ligase (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 302.42Molecular Weight (Monoisotopic): 302.1671AlogP: 5.09#Rotatable Bonds: 2
Polar Surface Area: 17.07Molecular Species: HBA: 1HBD:
#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.60CX LogD: 5.60
Aromatic 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,  (5): [10.1039/C0MD00246A]

Source