3'-(3,4-Dimethoxyphenyl)-4'-(4-(methylsulfonyl)phenyl)-4'H-spiro[isoxazole-5',2-inden]-1-one

ID: ALA4759813

Chembl Id: CHEMBL4759813

PubChem CID: 162658286

Max Phase: Preclinical

Molecular Formula: C26H23NO6S

Molecular Weight: 477.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc1OC

Standard InChI:  InChI=1S/C26H23NO6S/c1-31-21-13-10-17(14-22(21)32-2)24-23(16-8-11-19(12-9-16)34(3,29)30)26(33-27-24)15-18-6-4-5-7-20(18)25(26)28/h4-14,23H,15H2,1-3H3

Standard InChI Key:  RUFUWPLGKAUIDT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759813

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.54

Molecular Weight (Monoisotopic): 477.1246

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 91.26

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.12

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.18

References

1. Abolhasani H,Zarghi A,Komeili Movahhed T,Abolhasani A,Daraei B,Dastmalchi S.  (2021)  Design, synthesis and biological evaluation of novel indanone containing spiroisoxazoline derivatives with selective COX-2 inhibition as anticancer agents.,  32  [PMID:33477020] [10.1016/j.bmc.2020.115960]

2. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature