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

ID: ALA4649004

PubChem CID: 137287582

Max Phase: Preclinical

Molecular Formula: C13H11N5O3

Molecular Weight: 285.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccc(O)cc2)nc2c(=O)n(C)c(=O)nc1-2

Standard InChI:  InChI=1S/C13H11N5O3/c1-17-12(20)9-11(15-13(17)21)18(2)16-10(14-9)7-3-5-8(19)6-4-7/h3-6,19H,1-2H3

Standard InChI Key:  CQFOLVPHJKYDJA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   23.6985   -5.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6985   -5.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4080   -6.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4080   -4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1132   -5.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1098   -5.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8159   -6.3938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5301   -5.9905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5336   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8229   -4.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4080   -3.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9873   -6.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8113   -7.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9855   -4.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2457   -4.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9557   -5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6692   -4.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6739   -3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9593   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2487   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3827   -3.5412    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  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
  9 15  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4649004

   ---

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: 285.26

Molecular Weight (Monoisotopic): 285.0862

AlogP: -0.25

#Rotatable Bonds: 1

Polar Surface Area: 102.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: ┄

CX LogP: 0.48

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.66

Np Likeness Score: -0.71

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