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

ID: ALA4781751

Chembl Id: CHEMBL4781751

PubChem CID: 162664415

Max Phase: Preclinical

Molecular Formula: C27H25NO7S

Molecular Weight: 507.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C2=NOC3(Cc4ccccc4C3=O)C2c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H25NO7S/c1-32-21-13-18(14-22(33-2)25(21)34-3)24-23(16-9-11-19(12-10-16)36(4,30)31)27(35-28-24)15-17-7-5-6-8-20(17)26(27)29/h5-14,23H,15H2,1-4H3

Standard InChI Key:  HUQAZAVIOXCLDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781751

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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: 507.56

Molecular Weight (Monoisotopic): 507.1352

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 100.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.00

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.50

Np Likeness Score: -0.06

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