5-fluoro-1-[2-(1-methylbenzimidazol-2-yl)ethyl]indoline-2,3-dione

ID: ALA5187404

Chembl Id: CHEMBL5187404

PubChem CID: 168280729

Max Phase: Preclinical

Molecular Formula: C18H14FN3O2

Molecular Weight: 323.33

Names and Identifiers

Canonical SMILES:  Cn1c(CCN2C(=O)C(=O)c3cc(F)ccc32)nc2ccccc21

Standard InChI:  InChI=1S/C18H14FN3O2/c1-21-15-5-3-2-4-13(15)20-16(21)8-9-22-14-7-6-11(19)10-12(14)17(23)18(22)24/h2-7,10H,8-9H2,1H3

Standard InChI Key:  WTPFEFBIQHOJAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187404

   ---

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: 323.33

Molecular Weight (Monoisotopic): 323.1070

AlogP: 2.48

#Rotatable Bonds: 3

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.98

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -1.66

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