5'-tert-butyl-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(4-chlorophenyl)-5-fluoro-2',4'-dihydrospiro[indoline-3,3'-pyrazol]-2-one

ID: ALA4755217

PubChem CID: 162654162

Max Phase: Preclinical

Molecular Formula: C26H20Cl3F2N3O

Molecular Weight: 534.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1=NN(c2ccc(Cl)cc2)[C@]2(C(=O)Nc3cc(Cl)c(F)cc32)[C@H]1c1cccc(Cl)c1F

Standard InChI:  InChI=1S/C26H20Cl3F2N3O/c1-25(2,3)23-21(15-5-4-6-17(28)22(15)31)26(34(33-23)14-9-7-13(27)8-10-14)16-11-19(30)18(29)12-20(16)32-24(26)35/h4-12,21H,1-3H3,(H,32,35)/t21-,26-/m0/s1

Standard InChI Key:  NBVUIHWVIJQQMU-LVXARBLLSA-N

Molfile:  

 
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    2.5274  -10.8552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4755217

   ---

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: 534.82

Molecular Weight (Monoisotopic): 533.0640

AlogP: 7.78

#Rotatable Bonds: 2

Polar Surface Area: 44.70

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.36

CX Basic pKa: 2.52

CX LogP: 8.73

CX LogD: 8.73

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.86

References

1. Raposo LR,Silva A,Silva D,Roma-Rodrigues C,Espadinha M,Baptista PV,Santos MMM,Fernandes AR.  (2021)  Exploiting the antiproliferative potential of spiropyrazoline oxindoles in a human ovarian cancer cell line.,  30  [PMID:33348171] [10.1016/j.bmc.2020.115880]

Source

Source(1):

• Scientific Literature