3-(4-chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione

ID: ALA1098934

PubChem CID: 823994

Max Phase: Preclinical

Molecular Formula: C14H12ClN5O2

Molecular Weight: 317.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nc(-c2ccc(Cl)cc2)nc2c(=O)n(C)c(=O)nc1-2

Standard InChI:  InChI=1S/C14H12ClN5O2/c1-3-20-12-10(13(21)19(2)14(22)17-12)16-11(18-20)8-4-6-9(15)7-5-8/h4-7H,3H2,1-2H3

Standard InChI Key:  FIRBANDNEHBGBG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.8986  -11.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974  -12.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104  -11.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258  -11.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266  -12.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419  -12.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7569  -12.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7521  -11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362  -11.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4641  -11.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0436  -13.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080  -10.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212   -9.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1826  -12.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730  -12.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701  -12.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558  -12.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547  -13.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739  -13.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852  -13.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404  -13.9039    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6122  -12.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  2  0
  2 22  1  0
  6 11  2  0
  4  5  1  0
  3 12  1  0
 22  5  2  0
 12 13  1  0
  5  6  1  0
  2 14  1  0
  1  2  2  0
  7 15  1  0
  6  7  1  0
 14 16  2  0
  4  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  3  1  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
 20 14  1  0
  9  4  2  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098934

   3-(4-Chlorophenyl)-1-ethyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-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: 317.74

Molecular Weight (Monoisotopic): 317.0680

AlogP: 1.18

#Rotatable Bonds: 2

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: 1.75

CX LogD: 1.75

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.44

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]

Source

Source(1):

• Scientific Literature