10-ethyl-3-phenylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione

ID: ALA509048

PubChem CID: 12786949

Max Phase: Preclinical

Molecular Formula: C19H15N3O2

Molecular Weight: 317.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c2nc(=O)n(-c3ccccc3)c(=O)c-2cc2ccccc21

Standard InChI:  InChI=1S/C19H15N3O2/c1-2-21-16-11-7-6-8-13(16)12-15-17(21)20-19(24)22(18(15)23)14-9-4-3-5-10-14/h3-12H,2H2,1H3

Standard InChI Key:  MEJHPJJUXZFFTH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.0117  -14.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277  -14.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249  -13.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099  -12.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2973  -14.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014  -13.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913  -12.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830  -14.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684  -14.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690  -13.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1543  -12.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4343  -13.2804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4336  -14.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1530  -14.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188  -14.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1561  -12.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211  -12.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800  -15.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8645  -15.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282  -12.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158  -11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999  -12.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007  -12.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137  -13.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  2  3  1  0
  9 14  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  5  8  1  0
 11 16  2  0
  6  7  1  0
 12 17  1  0
  7 10  2  0
  8 18  1  0
  9  8  1  0
 18 19  1  0
  9 10  1  0
 17 20  2  0
  3  4  2  0
 20 21  1  0
  4  6  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  1  2  2  0
 23 24  2  0
 24 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA509048

   10-Ethyl-3-phenylpyrimido[4,5-b]quinoline-2,4-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: 317.35

Molecular Weight (Monoisotopic): 317.1164

AlogP: 2.67

#Rotatable Bonds: 2

Polar Surface Area: 56.89

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.86

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -0.98

References

1. Ali HI, Tomita K, Akaho E, Kunishima M, Kawashima Y, Yamagishi T, Ikeya H, Nagamatsu T..  (2008)  Antitumor studies -- part 2: structure-activity relationship study for flavin analogs including investigations on their in vitro antitumor assay and docking simulation into protein tyrosine kinase.,  43  (7): [PMID:18055068] [10.1016/j.ejmech.2007.10.011]

Source

Source(1):

• Scientific Literature