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

ID: ALA5282590

Chembl Id: CHEMBL5282590

Max Phase: Preclinical

Molecular Formula: C34H29F4N3O4

Molecular Weight: 619.62

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1C/C(=C\c2ccc(F)cc2F)C(=O)[C@@]2(C1)[C@H](c1ccc(F)cc1F)[C@H]1CCCN1[C@]21C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C34H29F4N3O4/c1-2-45-32(44)40-17-20(14-19-9-10-21(35)15-25(19)37)30(42)33(18-40)29(23-12-11-22(36)16-26(23)38)28-8-5-13-41(28)34(33)24-6-3-4-7-27(24)39-31(34)43/h3-4,6-7,9-12,14-16,28-29H,2,5,8,13,17-18H2,1H3,(H,39,43)/b20-14+/t28-,29-,33-,34-/m1/s1

Standard InChI Key:  HEXGLNVMLQLUNY-KZEKLOROSA-N

Alternative Forms

1. Parent:

   

   ALA5282590

   ---

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: 619.62

Molecular Weight (Monoisotopic): 619.2094

AlogP: 5.76

#Rotatable Bonds: 3

Polar Surface Area: 78.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.49

CX Basic pKa: 6.99

CX LogP: 5.97

CX LogD: 5.83

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.30

Np Likeness Score: -0.20

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