(1'R,2'R,3S)-2'-phenyl-2''-thioxo-5',6',7',7a'-tetrahydro-2'H-dispiro[indoline-3,3'-pyrrolizine-1',5''-thiazolidine]-2,4''-dione

ID: ALA5289650

Chembl Id: CHEMBL5289650

Max Phase: Preclinical

Molecular Formula: C22H19N3O2S2

Molecular Weight: 421.55

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)S[C@]12C1CCCN1[C@@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1

Standard InChI:  InChI=1S/C22H19N3O2S2/c26-18-21(14-9-4-5-10-15(14)23-18)17(13-7-2-1-3-8-13)22(16-11-6-12-25(16)21)19(27)24-20(28)29-22/h1-5,7-10,16-17H,6,11-12H2,(H,23,26)(H,24,27,28)/t16?,17-,21-,22+/m1/s1

Standard InChI Key:  CNYMBUXYEUQUIY-GPZSBEGZSA-N

Alternative Forms

1. Parent:

   

   ALA5289650

   ---

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: 421.55

Molecular Weight (Monoisotopic): 421.0919

AlogP: 2.98

#Rotatable Bonds: 1

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.61

CX Basic pKa: 8.43

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -0.03

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