(3S,3'R,4'S,5'R)-5'-benzyl-5''-((E)-benzylidene)-4'-phenyl-1''-((E)-styryl)dispiro[indoline-3,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione

ID: ALA5280826

Max Phase: Preclinical

Molecular Formula: C43H37N3O2

Molecular Weight: 627.79

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CN(/C=C/c2ccccc2)C[C@@]12[C@H](c1ccccc1)[C@@H](Cc1ccccc1)N[C@]21C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C43H37N3O2/c47-40-35(27-32-17-7-2-8-18-32)29-46(26-25-31-15-5-1-6-16-31)30-42(40)39(34-21-11-4-12-22-34)38(28-33-19-9-3-10-20-33)45-43(42)36-23-13-14-24-37(36)44-41(43)48/h1-27,38-39,45H,28-30H2,(H,44,48)/b26-25+,35-27+/t38-,39-,42-,43-/m1/s1

Standard InChI Key:  MBFMXCCFHCDOHM-IFMZLFKCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280826

   ---

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: 627.79

Molecular Weight (Monoisotopic): 627.2886

AlogP: 7.46

#Rotatable Bonds: 6

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.50

CX Basic pKa: 8.31

CX LogP: 8.53

CX LogD: 7.57

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: 0.37

References

1. 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