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

ID: ALA5285426

Max Phase: Preclinical

Molecular Formula: C15H10N6

Molecular Weight: 274.29

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccccc2)c(C#N)c2nnc(C#N)c(N)n12

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

Standard InChI Key:  RHIBZZAULAQUKQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.4364    0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    0.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.7240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801    1.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657   -1.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528   -1.9604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9067   -1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.5499    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
  5 14  1  0
 15 12  2  0
 16 15  1  0
 17 16  2  0
 18 17  1  0
 19 18  2  0
 12 19  1  0
  4 20  1  0
 20 21  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285426

   ---

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: 0.98

CX LogD: 0.98

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -1.32

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