5-benzyl-1-(2-phenylethyl)indoline-2,3-dione

ID: ALA5194203

Chembl Id: CHEMBL5194203

PubChem CID: 168286214

Max Phase: Preclinical

Molecular Formula: C23H19NO2

Molecular Weight: 341.41

Names and Identifiers

Canonical SMILES:  O=C1C(=O)N(CCc2ccccc2)c2ccc(Cc3ccccc3)cc21

Standard InChI:  InChI=1S/C23H19NO2/c25-22-20-16-19(15-18-9-5-2-6-10-18)11-12-21(20)24(23(22)26)14-13-17-7-3-1-4-8-17/h1-12,16H,13-15H2

Standard InChI Key:  CQGQPTJVGDBGGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5194203

   ---

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: 341.41

Molecular Weight (Monoisotopic): 341.1416

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -0.40

References

1. Maksimovic I, Finkin-Groner E, Fukase Y, Zheng Q, Sun S, Michino M, Huggins DJ, Myers RW, David Y..  (2021)  Deglycase-activity oriented screening to identify DJ-1 inhibitors.,  12  (7.0): [PMID:34355187] [10.1039/D1MD00062D]

Source

Source(1):

• Scientific Literature