4-amino-7-methyl-6-phenylpyrrolo[2,1-c][1,2,4]triazine-3,8-dicarbonitrile

ID: ALA5277176

Max Phase: Preclinical

Molecular Formula: C15H10N6

Molecular Weight: 274.29

Names and Identifiers

Canonical SMILES:  Cc1c(C#N)c2nnc(C#N)c(N)n2c1-c1ccccc1

Standard InChI:  InChI=1S/C15H10N6/c1-9-11(7-16)15-20-19-12(8-17)14(18)21(15)13(9)10-5-3-2-4-6-10/h2-6H,18H2,1H3

Standard InChI Key:  AWXWHQSZEAHYOU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.4453    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2692    1.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    0.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4453   -0.0154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331   -0.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475    1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    2.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483    0.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0765   -2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -2.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -1.2518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  1  6  1  0
  6  5  1  0
  1  7  2  0
  6  8  1  0
  8  9  2  0
  9  7  1  0
  7 10  1  0
 10 11  3  0
  9 12  1  0
 13  8  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 17 16  1  0
 13 18  1  0
 18 17  2  0
  5 19  1  0
  4 20  1  0
 20 21  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277176

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 274.29

Molecular Weight (Monoisotopic): 274.0967

AlogP: 2.03

#Rotatable Bonds: 1

Polar Surface Area: 103.79

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.22

CX LogD: 1.22

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.38

References

1. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G..  (2017)  An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds.,  142  [PMID:28851503] [10.1016/j.ejmech.2017.08.009]

Source

Source(1):

• Scientific Literature