imidazo[1,2-a]-s-triazine-4,6-dione

ID: ALA3275939

Cas Number: 67410-57-5

PubChem CID: 11019049

Max Phase: Preclinical

Molecular Formula: C5H4N4O2

Molecular Weight: 152.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(=O)n2ccnc2[nH]1

Standard InChI:  InChI=1S/C5H4N4O2/c10-4-7-3-6-1-2-9(3)5(11)8-4/h1-2H,(H2,6,7,8,10,11)

Standard InChI Key:  OIWAVYDCTUEOEC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    9.3103   -3.3548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0189   -4.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0171   -2.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273   -3.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7276   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5123   -4.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9971   -3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5119   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145   -2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995   -4.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  4  1  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4 10  2  0
  2 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3275939

   imidazo[1,2-a][1,3,5]triazine-2,4(1H,3H)-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: 152.11

Molecular Weight (Monoisotopic): 152.0334

AlogP: -1.29

#Rotatable Bonds: ┄

Polar Surface Area: 83.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: ┄

CX LogP: -0.55

CX LogD: -0.56

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.49

Np Likeness Score: -0.95

References

1. Kim SH, Bartholomew DG, Allen LB, Robins RK, Revankar GR..  (1978)  Imidazo[1,2-a]-s-triazine nucleosides. Synthesis and antiviral activity of the N-bridgehead guanine, guanosine, and guanosine monophosphate analogues of imidazo[1,2-a]-s-triazine.,  21  (9): [PMID:214563] [10.1021/jm00207a009]

Source

Source(1):

• Scientific Literature