5-fluoro-1-[(1-phenylcyclopropyl)methyl]indoline-2,3-dione

ID: ALA5183846

Chembl Id: CHEMBL5183846

PubChem CID: 168282968

Max Phase: Preclinical

Molecular Formula: C18H14FNO2

Molecular Weight: 295.31

Names and Identifiers

Canonical SMILES:  O=C1C(=O)N(CC2(c3ccccc3)CC2)c2ccc(F)cc21

Standard InChI:  InChI=1S/C18H14FNO2/c19-13-6-7-15-14(10-13)16(21)17(22)20(15)11-18(8-9-18)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2

Standard InChI Key:  HUVTWNZSJRMZQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183846

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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: 295.31

Molecular Weight (Monoisotopic): 295.1009

AlogP: 3.09

#Rotatable Bonds: 3

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: 3.25

CX LogD: 3.25

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -0.64

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