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

ID: ALA5170211

Chembl Id: CHEMBL5170211

PubChem CID: 61355458

Max Phase: Preclinical

Molecular Formula: C17H15NO3

Molecular Weight: 281.31

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)C(=O)C(=O)N2CCc1ccccc1

Standard InChI:  InChI=1S/C17H15NO3/c1-21-13-7-8-15-14(11-13)16(19)17(20)18(15)10-9-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3

Standard InChI Key:  QJDVHKWUCBDPJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170211

   5-Methoxy-1-(2-phenylethyl)indole-2,3-dione

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: 281.31

Molecular Weight (Monoisotopic): 281.1052

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.62

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