2,6-Bis-(4-bromophenyl)-dispiro[2.1.2.3]decan-4-one

ID: ALA3220157

Chembl Id: CHEMBL3220157

PubChem CID: 66551951

Max Phase: Preclinical

Molecular Formula: C22H20Br2O

Molecular Weight: 460.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C2(CCCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1

Standard InChI:  InChI=1S/C22H20Br2O/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:  CBKOWWYSFWJLEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3220157

   2,6-Bis(4-bromophenyl)dispiro[2.1.25.33]decan-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.21

Molecular Weight (Monoisotopic): 457.9881

AlogP: 6.61

#Rotatable Bonds: 2

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.14

CX LogD: 7.14

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: 0.49

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]

Source

Source(1):

• Scientific Literature