ethyl 3'-(2-hydroxyphenyl)-2-oxo-1'-(piperidine-1-carbonyl)spiro[indoline-3,2'-pyrrolidine]-4'-carboxylate

ID: ALA5279985

Chembl Id: CHEMBL5279985

Max Phase: Preclinical

Molecular Formula: C26H29N3O5

Molecular Weight: 463.53

Representations

Canonical SMILES:  CCOC(=O)C1CN(C(=O)N2CCCCC2)C2(C(=O)Nc3ccccc32)C1c1ccccc1O

Standard InChI:  InChI=1S/C26H29N3O5/c1-2-34-23(31)18-16-29(25(33)28-14-8-3-9-15-28)26(22(18)17-10-4-7-13-21(17)30)19-11-5-6-12-20(19)27-24(26)32/h4-7,10-13,18,22,30H,2-3,8-9,14-16H2,1H3,(H,27,32)

Standard InChI Key:  SCJWAXGWKWKTPE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279985

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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

Properties

Molecular Weight: 463.53

Molecular Weight (Monoisotopic): 463.2107

AlogP: 3.42

#Rotatable Bonds: 3

Polar Surface Area: 99.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.31

CX Basic pKa:

CX LogP: 2.82

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.68

Np Likeness Score: -0.10

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