SID24385501

ID: ALA1357213

Cas Number: 866342-67-8

PubChem CID: 2135368

Max Phase: Preclinical

Molecular Formula: C28H24N2O7

Molecular Weight: 500.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(OC)cc3c2=O)cc1

Standard InChI:  InChI=1S/C28H24N2O7/c1-34-19-6-3-17(4-7-19)27(32)22-15-30(23-9-8-20(35-2)14-21(23)28(22)33)16-26(31)29-18-5-10-24-25(13-18)37-12-11-36-24/h3-10,13-15H,11-12,16H2,1-2H3,(H,29,31)

Standard InChI Key:  PGSFCIPMCYXAMN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2416    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -2.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    2.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031   -1.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0995    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -1.1031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9561   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -1.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3850   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -1.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    2.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0995    0.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 15  2  0
  3 19  1  0
  3 36  1  0
  4 24  1  0
  4 34  1  0
  5 25  1  0
  5 35  1  0
  6 22  2  0
  7 31  1  0
  7 37  1  0
  8 11  1  0
  8 14  1  0
  8 18  1  0
  9 22  1  0
  9 23  1  0
 10 11  2  0
 10 13  1  0
 10 16  1  0
 11 17  1  0
 12 13  1  0
 12 14  2  0
 12 15  1  0
 15 20  1  0
 16 19  2  0
 17 21  2  0
 18 22  1  0
 19 21  1  0
 20 26  2  0
 20 27  1  0
 23 28  1  0
 23 29  2  0
 24 25  1  0
 24 28  2  0
 25 30  2  0
 26 32  1  0
 27 33  2  0
 29 30  1  0
 31 32  2  0
 31 33  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1357213

   N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-methoxy-3-(4-methoxybenzoyl)-4-oxoquinolin-1-yl]acetamide

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: 500.51

Molecular Weight (Monoisotopic): 500.1584

AlogP: 3.66

#Rotatable Bonds: 7

Polar Surface Area: 105.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays