1,6-dimethyl-3-(1-methyl-2-oxo-4-pyridyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione

ID: ALA4640783

PubChem CID: 156015864

Max Phase: Preclinical

Molecular Formula: C13H12N6O3

Molecular Weight: 300.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccn(C)c(=O)c2)nc2c(=O)n(C)c(=O)nc1-2

Standard InChI:  InChI=1S/C13H12N6O3/c1-17-5-4-7(6-8(17)20)10-14-9-11(19(3)16-10)15-13(22)18(2)12(9)21/h4-6H,1-3H3

Standard InChI Key:  LERJGQREHPDORE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.9707  -20.6692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9707  -21.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6801  -21.8949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6801  -20.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3854  -20.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3819  -21.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0881  -21.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8022  -21.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8057  -20.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0950  -20.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6801  -19.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2594  -21.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0835  -22.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2576  -20.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179  -20.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2278  -20.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9413  -20.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9460  -19.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2314  -19.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5208  -19.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6548  -19.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6470  -20.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  2  0
  5  4  1  0
  5  6  1  0
  5 10  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  4 11  2  0
  2 12  2  0
  7 13  1  0
  1 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
 18 21  1  0
 17 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4640783

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 300.28

Molecular Weight (Monoisotopic): 300.0971

AlogP: -1.26

#Rotatable Bonds: 1

Polar Surface Area: 104.67

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.17

CX LogD: -1.17

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.15

References

1. Letfus V, Jelić D, Bokulić A, Petrinić Grba A, Koštrun S..  (2020)  Rational design, synthesis and biological profiling of new KDM4C inhibitors.,  28  (1): [PMID:31784197] [10.1016/j.bmc.2019.115128]

Source

Source(1):

• Scientific Literature