SID492796

ID: ALA1976581

Chembl Id: CHEMBL1976581

PubChem CID: 362360

Max Phase: Preclinical

Molecular Formula: C15H11NO2

Molecular Weight: 237.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1C1=[N+]([O-])c2ccccc2C1=O

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

Standard InChI Key:  FVLUSWMJOXATHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1976581

   3H-Indol-3-one, 2-(2-methylphenyl)-, 1-oxide

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: 2.82

#Rotatable Bonds: 1

Polar Surface Area: 43.14

Molecular Species: ACID

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.85

CX Basic pKa: ┄

CX LogP: 0.26

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.57

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

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(2):

• Scientific Literature
• PubChem BioAssays