3-methyl-10-propylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione

ID: ALA505693

Cas Number: 59997-15-8

PubChem CID: 322149

Max Phase: Preclinical

Molecular Formula: C15H15N3O2

Molecular Weight: 269.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c2nc(=O)n(C)c(=O)c-2cc2ccccc21

Standard InChI:  InChI=1S/C15H15N3O2/c1-3-8-18-12-7-5-4-6-10(12)9-11-13(18)16-15(20)17(2)14(11)19/h4-7,9H,3,8H2,1-2H3

Standard InChI Key:  XXMXQNOVPUMNTE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   16.1371   -4.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8528   -3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8500   -2.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1353   -2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4231   -3.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4271   -2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7174   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7091   -4.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9947   -3.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2810   -2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5613   -2.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5606   -3.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2797   -4.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8462   -4.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2828   -1.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7061   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9908   -5.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9878   -6.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485   -2.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  8 17  1  0
  7 10  2  0
 17 18  1  0
  9  8  1  0
 18 19  1  0
  9 10  1  0
 12 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA505693

   3-methyl-10-propylpyrimido[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: 269.30

Molecular Weight (Monoisotopic): 269.1164

AlogP: 1.61

#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: 1.30

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.66

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