3-Ethyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide

ID: ALA38014

Cas Number: 97716-74-0

PubChem CID: 126798

Max Phase: Preclinical

Molecular Formula: C7H8N6O2

Molecular Weight: 208.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1nnc2c(C(N)=O)ncn2c1=O

Standard InChI:  InChI=1S/C7H8N6O2/c1-2-13-7(15)12-3-9-4(5(8)14)6(12)10-11-13/h3H,2H2,1H3,(H2,8,14)

Standard InChI Key:  PGAIUOGGXNCFSR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    5.5875   -4.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792   -3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -3.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -3.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -3.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042   -4.6292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -4.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042   -4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -5.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792   -2.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7250   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7167   -5.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  2  1  0
  5  1  1  0
  6  7  1  0
  7  5  1  0
  8  9  2  0
  9  1  1  0
 10  3  1  0
 11  5  2  0
 12 10  2  0
 13 10  1  0
 14  7  1  0
 15 14  1  0
  3  8  1  0
  6  4  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA38014

   Ethazolastone

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: 208.18

Molecular Weight (Monoisotopic): 208.0709

AlogP: -1.60

#Rotatable Bonds: 2

Polar Surface Area: 108.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.46

CX Basic pKa: ┄

CX LogP: 0.07

CX LogD: 0.07

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.64

Np Likeness Score: -2.15

References

1. Clark AS, Deans B, Stevens MF, Tisdale MJ, Wheelhouse RT, Denny BJ, Hartley JA..  (1995)  Antitumor imidazotetrazines. 32. Synthesis of novel imidazotetrazinones and related bicyclic heterocycles to probe the mode of action of the antitumor drug temozolomide.,  38  (9): [PMID:7739008] [10.1021/jm00009a010]

Source

Source(1):

• Scientific Literature