SID99351054

ID: ALA1708662

PubChem CID: 2142307

Max Phase: Preclinical

Molecular Formula: C20H14N2O4

Molecular Weight: 346.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1oc2c(c1C(=O)NCc1ccccn1)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C20H14N2O4/c1-11-15(20(25)22-10-12-6-4-5-9-21-12)16-17(23)13-7-2-3-8-14(13)18(24)19(16)26-11/h2-9H,10H2,1H3,(H,22,25)

Standard InChI Key:  CADVOFJDKPAHRA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6425   -2.7508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044   -0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033    2.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    2.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1 14  1  0
  2 10  2  0
  3 11  2  0
  4 15  2  0
  5 15  1  0
  5 21  1  0
  6 22  1  0
  6 24  2  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  9 14  2  0
  9 15  1  0
 10 12  1  0
 11 13  1  0
 12 13  1  0
 12 16  2  0
 13 17  2  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 19 20  2  0
 21 22  1  0
 22 23  2  0
 23 25  1  0
 24 26  1  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1708662

   2-methyl-4,9-dioxo-N-(pyridin-2-ylmethyl)benzo[f][1]benzofuran-3-carboxamide

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: 346.34

Molecular Weight (Monoisotopic): 346.0954

AlogP: 2.69

#Rotatable Bonds: 3

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 4.14

CX LogP: 1.84

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -0.90

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays