SID103904914

ID: ALA1991356

PubChem CID: 49830712

Max Phase: Preclinical

Molecular Formula: C18H14N2O2

Molecular Weight: 290.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cc3c(=O)[nH]c4ccccc4n3c2)c1

Standard InChI:  InChI=1S/C18H14N2O2/c1-22-14-6-4-5-12(9-14)13-10-17-18(21)19-15-7-2-3-8-16(15)20(17)11-13/h2-11H,1H3,(H,19,21)

Standard InChI Key:  MQAKXLBEDXFDMV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.8429   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    3.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883    0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0368    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 19  1  0
  2 22  1  0
  3  5  1  0
  3  6  1  0
  3 10  1  0
  4  8  1  0
  4  9  1  0
  5  9  1  0
  5 11  2  0
  6  8  1  0
  6 13  2  0
  7 10  2  0
  7 11  1  0
  7 12  1  0
  8 14  2  0
 12 15  2  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 19  1  0
 16 20  2  0
 17 18  2  0
 19 21  2  0
 20 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1991356

   2-(3-methoxyphenyl)-5H-pyrrolo[1,2-a]quinoxalin-4-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: 290.32

Molecular Weight (Monoisotopic): 290.1055

AlogP: 3.46

#Rotatable Bonds: 2

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -0.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays