(2'S,3'R,4'S,5'R)-6-chloro-3'-(3-methyl-4-nitroisoxazol-5-yl)-4'-phenyl-5'-(trifluoromethyl)spiro[indoline-3,2'-pyrrolidin]-2-one

ID: ALA4871070

Chembl Id: CHEMBL4871070

PubChem CID: 164625260

Max Phase: Preclinical

Molecular Formula: C22H16ClF3N4O4

Molecular Weight: 492.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1noc([C@@H]2[C@@H](c3ccccc3)[C@H](C(F)(F)F)N[C@@]23C(=O)Nc2cc(Cl)ccc23)c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C22H16ClF3N4O4/c1-10-17(30(32)33)18(34-29-10)16-15(11-5-3-2-4-6-11)19(22(24,25)26)28-21(16)13-8-7-12(23)9-14(13)27-20(21)31/h2-9,15-16,19,28H,1H3,(H,27,31)/t15-,16+,19-,21-/m1/s1

Standard InChI Key:  AVMZCRICWNQQKP-NNNWTRQLSA-N

Alternative Forms

1. Parent:

   

   ALA4871070

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 492.84

Molecular Weight (Monoisotopic): 492.0812

AlogP: 4.79

#Rotatable Bonds: 3

Polar Surface Area: 110.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.30

CX Basic pKa: 3.23

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.69

References

1. Liu SJ, Zhao Q, Peng C, Mao Q, Wu F, Zhang FH, Feng QS, He G, Han B..  (2021)  Design, synthesis, and biological evaluation of nitroisoxazole-containing spiro[pyrrolidin-oxindole] derivatives as novel glutathione peroxidase 4/mouse double minute 2 dual inhibitors that inhibit breast adenocarcinoma cell proliferation.,  217  [PMID:33725632] [10.1016/j.ejmech.2021.113359]

Source

Source(1):

• Scientific Literature