2-Phenyl-indol-3-one

ID: ALA3238535

Chembl Id: CHEMBL3238535

Cas Number: 2989-63-1

PubChem CID: 99128

Max Phase: Preclinical

Molecular Formula: C14H9NO

Molecular Weight: 207.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(c2ccccc2)=Nc2ccccc21

Standard InChI:  InChI=1S/C14H9NO/c16-14-11-8-4-5-9-12(11)15-13(14)10-6-2-1-3-7-10/h1-9H

Standard InChI Key:  HWNZWDIFDUQEEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3238535

   2-phenyl-3H-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: 207.23

Molecular Weight (Monoisotopic): 207.0684

AlogP: 3.00

#Rotatable Bonds: 1

Polar Surface Area: 29.43

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: 0.06

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