1-(3,3-dimethylbutyl)-5-fluoro-indoline-2,3-dione

ID: ALA5198554

Chembl Id: CHEMBL5198554

PubChem CID: 54957936

Max Phase: Preclinical

Molecular Formula: C14H16FNO2

Molecular Weight: 249.28

Names and Identifiers

Canonical SMILES:  CC(C)(C)CCN1C(=O)C(=O)c2cc(F)ccc21

Standard InChI:  InChI=1S/C14H16FNO2/c1-14(2,3)6-7-16-11-5-4-9(15)8-10(11)12(17)13(16)18/h4-5,8H,6-7H2,1-3H3

Standard InChI Key:  BXKLRQNWWNEHHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198554

   1-(3,3-Dimethylbutyl)-5-fluoroindole-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: 249.28

Molecular Weight (Monoisotopic): 249.1165

AlogP: 2.79

#Rotatable Bonds: 2

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: 2.87

CX LogD: 2.87

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -1.08

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