(2R,2'S,4'R)-6-hydroxy-4'-(4-methoxyphenyl)-1',1''-dimethyl-3H-dispiro[benzofuran-2,3'-pyrrolidine-2',3''-indoline]-2'',3-dione

ID: ALA5290802

Max Phase: Preclinical

Molecular Formula: C27H24N2O5

Molecular Weight: 456.50

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@H]2CN(C)[C@]3(C(=O)N(C)c4ccccc43)[C@]23Oc2cc(O)ccc2C3=O)cc1

Standard InChI:  InChI=1S/C27H24N2O5/c1-28-15-21(16-8-11-18(33-3)12-9-16)27(24(31)19-13-10-17(30)14-23(19)34-27)26(28)20-6-4-5-7-22(20)29(2)25(26)32/h4-14,21,30H,15H2,1-3H3/t21-,26+,27-/m0/s1

Standard InChI Key:  KWPUWFLGKMUBEI-KWTBFXGESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290802

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.50

Molecular Weight (Monoisotopic): 456.1685

AlogP: 3.32

#Rotatable Bonds: 2

Polar Surface Area: 79.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.69

CX Basic pKa: 6.19

CX LogP: 3.09

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.64

Np Likeness Score: 0.66

References

1. Brandão P, Marques C, Burke AJ, Pineiro M..  (2021)  The application of isatin-based multicomponent-reactions in the quest for new bioactive and druglike molecules.,  211  [PMID:33421712] [10.1016/j.ejmech.2020.113102]

Source

Source(1):

• Scientific Literature