2-[2,3-dioxo-1-(2-phenylethyl)indolin-6-yl]acetic acid

ID: ALA5200625

Chembl Id: CHEMBL5200625

PubChem CID: 168292228

Max Phase: Preclinical

Molecular Formula: C18H15NO4

Molecular Weight: 309.32

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc2c(c1)N(CCc1ccccc1)C(=O)C2=O

Standard InChI:  InChI=1S/C18H15NO4/c20-16(21)11-13-6-7-14-15(10-13)19(18(23)17(14)22)9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)

Standard InChI Key:  OELLQFQLMACXSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200625

   ---

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: 309.32

Molecular Weight (Monoisotopic): 309.1001

AlogP: 2.09

#Rotatable Bonds: 5

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: 3.60

CX Basic pKa: ┄

CX LogP: 2.47

CX LogD: -0.88

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -0.45

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