3,5-difluoro-1-(2-phenylethyl)indolin-2-one

ID: ALA5200261

Chembl Id: CHEMBL5200261

PubChem CID: 168291248

Max Phase: Preclinical

Molecular Formula: C16H13F2NO

Molecular Weight: 273.28

Names and Identifiers

Canonical SMILES:  O=C1C(F)c2cc(F)ccc2N1CCc1ccccc1

Standard InChI:  InChI=1S/C16H13F2NO/c17-12-6-7-14-13(10-12)15(18)16(20)19(14)9-8-11-4-2-1-3-5-11/h1-7,10,15H,8-9H2

Standard InChI Key:  YKFXGNQMFHGLSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200261

   ---

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: 273.28

Molecular Weight (Monoisotopic): 273.0965

AlogP: 3.43

#Rotatable Bonds: 3

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.05

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -1.10

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