(1S,2'S,4'R,5'R)-N-ethyl-1'-((1R,2S)-2-hydroxy-1,2-diphenylethyl)-2'-isobutyl-4'-(4-nitrophenyl)-2-oxo-2,3-dihydrospiro[indene-1,3'-pyrrolidine]-5'-carboxamide

ID: ALA5279549

Chembl Id: CHEMBL5279549

Max Phase: Preclinical

Molecular Formula: C39H41N3O5

Molecular Weight: 631.77

Names and Identifiers

Canonical SMILES:  CCNC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@]2(C(=O)Cc3ccccc32)[C@H](CC(C)C)N1[C@H](c1ccccc1)[C@@H](O)c1ccccc1

Standard InChI:  InChI=1S/C39H41N3O5/c1-4-40-38(45)36-34(26-19-21-30(22-20-26)42(46)47)39(31-18-12-11-17-29(31)24-33(39)43)32(23-25(2)3)41(36)35(27-13-7-5-8-14-27)37(44)28-15-9-6-10-16-28/h5-22,25,32,34-37,44H,4,23-24H2,1-3H3,(H,40,45)/t32-,34-,35+,36+,37-,39+/m0/s1

Standard InChI Key:  MYPUJVXLZVQIJU-BRMAMHJDSA-N

Alternative Forms

1. Parent:

   

   ALA5279549

   ---

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: 631.77

Molecular Weight (Monoisotopic): 631.3046

AlogP: 6.45

#Rotatable Bonds: 10

Polar Surface Area: 112.78

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.73

CX Basic pKa: 9.41

CX LogP: 7.31

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.15

Np Likeness Score: -0.09

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