6-Hydrazino-[1,3,5]triazine-2,4-diamine

ID: ALA189263

Cas Number: 10409-76-4

PubChem CID: 7099115

Max Phase: Preclinical

Molecular Formula: C3H7N7

Molecular Weight: 141.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NNc1nc(N)nc(N)n1

Standard InChI:  InChI=1S/C3H7N7/c4-1-7-2(5)9-3(8-1)10-6/h6H2,(H5,4,5,7,8,9,10)

Standard InChI Key:  DOKVLJLABBCKOJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.0167   -0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542   -0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -0.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    1.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -0.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  5  2  0
  4  1  2  0
  5  1  1  0
  6  3  1  0
  7  4  1  0
  8  5  1  0
  9  6  1  0
 10  7  1  0
  6  2  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA189263

   6-Hydrazinyl-1,3,5-triazine-2,4-diamine

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: 141.14

Molecular Weight (Monoisotopic): 141.0763

AlogP: -1.68

#Rotatable Bonds: 1

Polar Surface Area: 128.76

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 17.71

CX LogP: -0.62

CX LogD: -2.41

Aromatic Rings: 1

Heavy Atoms: 10

QED Weighted: 0.27

Np Likeness Score: -1.36

References

1. Baliani A, Bueno GJ, Stewart ML, Yardley V, Brun R, Barrett MP, Gilbert IH..  (2005)  Design and synthesis of a series of melamine-based nitroheterocycles with activity against Trypanosomatid parasites.,  48  (17): [PMID:16107157] [10.1021/jm050177+]

2. Prado-Prado FJ, García-Mera X, González-Díaz H..  (2010)  Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species.,  18  (6): [PMID:20185316] [10.1016/j.bmc.2010.01.068]

Source

Source(1):

• Scientific Literature