1-(tert-butyl) 5'-ethyl 2'-methyl (2'R,4'R,5'R)-2'-(2-methoxy-2-oxoethyl)-4'-(4-nitrophenyl)-2-oxospiro[indoline-3,3'-pyrrolidine]-1,2',5'-tricarboxylate

ID: ALA5267540

Max Phase: Preclinical

Molecular Formula: C30H33N3O11

Molecular Weight: 611.60

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H]1N[C@@](CC(=O)OC)(C(=O)OC)C2(C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)[C@H]1c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C30H33N3O11/c1-7-43-24(35)23-22(17-12-14-18(15-13-17)33(39)40)30(29(31-23,26(37)42-6)16-21(34)41-5)19-10-8-9-11-20(19)32(25(30)36)27(38)44-28(2,3)4/h8-15,22-23,31H,7,16H2,1-6H3/t22-,23+,29-,30?/m0/s1

Standard InChI Key:  PITLDJYVWKCISV-ZRVZZKQOSA-N

Molfile:  

 
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M  CHG  2  42   1  44  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5267540

   ---

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: 611.60

Molecular Weight (Monoisotopic): 611.2115

AlogP: 2.91

#Rotatable Bonds: 7

Polar Surface Area: 180.68

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.94

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: -0.17

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