2-(4-Methoxy-phenyl)-indol-3-one

ID: ALA3238536

Chembl Id: CHEMBL3238536

Cas Number: 177192-60-8

PubChem CID: 2308516

Max Phase: Preclinical

Molecular Formula: C15H11NO2

Molecular Weight: 237.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=Nc3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C15H11NO2/c1-18-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16-14/h2-9H,1H3

Standard InChI Key:  GIZFWLIYQQKDBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3238536

   2-(4-Methoxyphenyl)indol-3-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 237.26

Molecular Weight (Monoisotopic): 237.0790

AlogP: 3.01

#Rotatable Bonds: 2

Polar Surface Area: 38.66

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.80

Np Likeness Score: 0.01

References

1. Najahi E, Valentin A, Fabre PL, Reybier K, Nepveu F..  (2014)  2-Aryl-3H-indol-3-ones: synthesis, electrochemical behaviour and antiplasmodial activities.,  78  [PMID:24686013] [10.1016/j.ejmech.2014.03.059]

2. Tomek P, Palmer BD, Flanagan JU, Sun C, Raven EL, Ching LM..  (2017)  Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions.,  126  [PMID:28011425] [10.1016/j.ejmech.2016.12.029]

Source

Source(1):

• Scientific Literature