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

ID: ALA5276807

Chembl Id: CHEMBL5276807

Max Phase: Preclinical

Molecular Formula: C24H26N4O4

Molecular Weight: 434.50

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H26N4O4/c25-21(30)16-14-28(23(32)27-12-6-1-7-13-27)24(20(16)15-8-2-5-11-19(15)29)17-9-3-4-10-18(17)26-22(24)31/h2-5,8-11,16,20,29H,1,6-7,12-14H2,(H2,25,30)(H,26,31)

Standard InChI Key:  AGCMEKPLJYNMBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276807

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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

Calculated Properties

Molecular Weight: 434.50

Molecular Weight (Monoisotopic): 434.1954

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 115.97

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.31

CX Basic pKa: ┄

CX LogP: 1.51

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

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