SID26665861

ID: ALA1568803

Cas Number: 899406-05-4

PubChem CID: 1959729

Max Phase: Preclinical

Molecular Formula: C20H16N2O3

Molecular Weight: 332.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccc(C)cc1

Standard InChI:  InChI=1S/C20H16N2O3/c1-3-16-21-19-17(18(23)14-6-4-5-7-15(14)25-19)20(24)22(16)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3

Standard InChI Key:  BYYOJQGOODCASN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -2.6812   -1.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -0.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.6404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8246   -1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6057    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 12  1  0
  2  8  2  0
  3  9  2  0
  4  8  1  0
  4 11  1  0
  4 13  1  0
  5  7  1  0
  5 11  2  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 12  1  0
 10 14  2  0
 11 16  1  0
 12 15  2  0
 13 17  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 24  1  0
 17 21  1  0
 18 22  2  0
 19 20  2  0
 21 23  2  0
 22 23  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1568803

   2-Ethyl-3-(4-methylphenyl)chromeno[2,3-d]pyrimidine-4,5-dione

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: 332.36

Molecular Weight (Monoisotopic): 332.1161

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 65.10

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: -0.97

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays