4-(5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl)-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one

ID: ALA5278558

Max Phase: Preclinical

Molecular Formula: C19H12F2N6OS

Molecular Weight: 410.41

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c(=S)n(-c2nnc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2)c1=O

Standard InChI:  InChI=1S/C19H12F2N6OS/c1-10-17(28)27(19(29)26-23-10)18-22-15(11-2-6-13(20)7-3-11)16(24-25-18)12-4-8-14(21)9-5-12/h2-9H,1H3,(H,26,29)

Standard InChI Key:  XHYXNIFEVJOBSM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -1.4289   -1.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.6535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293   -0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.4102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1374    2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -0.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293   -1.9801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0
 28 23  2  0
 29 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5278558

   ---

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: 410.41

Molecular Weight (Monoisotopic): 410.0761

AlogP: 3.40

#Rotatable Bonds: 3

Polar Surface Area: 89.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.19

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 3.69

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.51

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