2,3-dioxo-1-(2-phenylethyl)indoline-5-carboxylic acid

ID: ALA5207294

Chembl Id: CHEMBL5207294

PubChem CID: 168296273

Max Phase: Preclinical

Molecular Formula: C17H13NO4

Molecular Weight: 295.29

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1

Standard InChI:  InChI=1S/C17H13NO4/c19-15-13-10-12(17(21)22)6-7-14(13)18(16(15)20)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,21,22)

Standard InChI Key:  YTZILBMLXFAYAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207294

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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: 295.29

Molecular Weight (Monoisotopic): 295.0845

AlogP: 2.16

#Rotatable Bonds: 4

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.96

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: -0.70

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.57

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