3-[2-(dimethylamino)phenyl]-1,6-dimethyl-pyrimido[5,4-e][1,2,4]triazine-5,7-dione

ID: ALA4646339

PubChem CID: 156019382

Max Phase: Preclinical

Molecular Formula: C15H16N6O2

Molecular Weight: 312.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccccc1-c1nc2c(=O)n(C)c(=O)nc-2n(C)n1

Standard InChI:  InChI=1S/C15H16N6O2/c1-19(2)10-8-6-5-7-9(10)12-16-11-13(21(4)18-12)17-15(23)20(3)14(11)22/h5-8H,1-4H3

Standard InChI Key:  UPRWNIDUJQIHLL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   24.4910  -21.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4910  -21.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2004  -22.3696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2004  -20.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9057  -21.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9022  -21.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6084  -22.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3225  -21.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3260  -21.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6153  -20.7318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2004  -19.9056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7797  -22.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6038  -23.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7779  -20.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0382  -20.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7481  -21.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4616  -20.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4664  -19.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7517  -19.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0411  -19.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3349  -19.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3380  -18.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6257  -19.9176    0.0000 C   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  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4646339

   ---

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: 312.33

Molecular Weight (Monoisotopic): 312.1335

AlogP: 0.11

#Rotatable Bonds: 2

Polar Surface Area: 85.91

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.65

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: -1.00

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