ethyl (1'S,2'R,3S,7a'R)-5''-(4-methoxybenzylidene)-1'-(4-methoxyphenyl)-2,4''-dioxo-5',6',7',7a'-tetrahydro-1'H-dispiro[indoline-3,3'-pyrrolizine-2',3''-piperidine]-1''-carboxylate

ID: ALA5269994

Chembl Id: CHEMBL5269994

Max Phase: Preclinical

Molecular Formula: C36H37N3O6

Molecular Weight: 607.71

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1C/C(=C\c2ccc(OC)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(OC)cc1)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C36H37N3O6/c1-4-45-34(42)38-21-25(20-23-11-15-26(43-2)16-12-23)32(40)35(22-38)31(24-13-17-27(44-3)18-14-24)30-10-7-19-39(30)36(35)28-8-5-6-9-29(28)37-33(36)41/h5-6,8-9,11-18,20,30-31H,4,7,10,19,21-22H2,1-3H3,(H,37,41)/b25-20+/t30-,31-,35-,36-/m1/s1

Standard InChI Key:  OUZXKNMWOIELSU-FWGMIFOOSA-N

Alternative Forms

1. Parent:

   

   ALA5269994

   ---

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: 607.71

Molecular Weight (Monoisotopic): 607.2682

AlogP: 5.22

#Rotatable Bonds: 5

Polar Surface Area: 97.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.49

CX Basic pKa: 7.73

CX LogP: 5.08

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.40

Np Likeness Score: 0.14

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