10-ethyl-7-methylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione

ID: ALA510682

Cas Number: 61696-28-4

PubChem CID: 44562419

Max Phase: Preclinical

Molecular Formula: C14H13N3O2

Molecular Weight: 255.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c2nc(=O)[nH]c(=O)c-2cc2cc(C)ccc21

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

Standard InChI Key:  LCNWJENCGKWSRH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.6659   -4.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -3.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -3.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -2.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -3.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0850   -2.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0933   -4.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073   -3.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -3.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -2.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -3.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2408   -3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -4.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9549   -4.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -1.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112   -5.6287    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
  3 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:

   

   ALA510682

   10-ethyl-7-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: 1.52

#Rotatable Bonds: 1

Polar Surface Area: 67.75

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.30

CX Basic pKa: 1.46

CX LogP: 1.50

CX LogD: 0.43

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.12

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