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

ID: ALA472210

Cas Number: 59997-14-7

PubChem CID: 322148

Max Phase: Preclinical

Molecular Formula: C14H13N3O2

Molecular Weight: 255.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H13N3O2/c1-3-17-11-7-5-4-6-9(11)8-10-12(17)15-14(19)16(2)13(10)18/h4-8H,3H2,1-2H3

Standard InChI Key:  XPADYKHELBQXCD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.5272   -4.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2428   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2399   -2.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5254   -2.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -2.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996   -4.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -3.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -2.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519   -3.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -4.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375   -4.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -1.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0966   -4.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -5.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  1  2  2  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
M  END

Alternative Forms

1. Parent:

   

   ALA472210

   10-ethyl-3-methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-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: 255.28

Molecular Weight (Monoisotopic): 255.1008

AlogP: 1.22

#Rotatable Bonds: 1

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: 1.00

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: -0.94

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]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data