3-(3,4-dichlorophenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

ID: ALA1098317

Cas Number: 42285-69-8

PubChem CID: 322477

Max Phase: Preclinical

Molecular Formula: C13H9Cl2N5O2

Molecular Weight: 338.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccc(Cl)c(Cl)c2)nc2c(=O)n(C)c(=O)nc1-2

Standard InChI:  InChI=1S/C13H9Cl2N5O2/c1-19-12(21)9-11(17-13(19)22)20(2)18-10(16-9)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3

Standard InChI Key:  WXPVEFQJXLQDFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2954    5.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    6.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0067    7.2009    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3026    5.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    5.8471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14  2  1  0
 14  6  1  0
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098317

   Pyrimido(5,4-e)-1,2,4-triazine-5,7-(1H,6H)-dione, 3-(3,4-dichlorophenyl)-1,6-dimethyl-

Molecule Features

Natural Product: Yes

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: 338.15

Molecular Weight (Monoisotopic): 337.0133

AlogP: 1.35

#Rotatable Bonds: 1

Polar Surface Area: 82.67

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: -1.35

References

1. Zhou Y, Liu G, Chen J, Reddy PS, Yoon IS, Zhang M, Zhang B, Barber JR, Ng SC..  (2009)  Pyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione derivatives: their cytoprotection effect from rotenone toxicity and preliminary DMPK properties.,  19  (21): [PMID:19786349] [10.1016/j.bmcl.2009.09.021]

2.  (2015)  Compounds and methods for treating tuberculosis infection, 

Source

Source(2):

• Scientific Literature
• BindingDB Database