4-(5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl)-1,2,4-triazolidine-3,5-dithione

ID: ALA5287185

Max Phase: Preclinical

Molecular Formula: C17H10F2N6S2

Molecular Weight: 400.44

Names and Identifiers

Canonical SMILES:  Fc1ccc(-c2nnc(-n3c(=S)[nH][nH]c3=S)nc2-c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C17H10F2N6S2/c18-11-5-1-9(2-6-11)13-14(10-3-7-12(19)8-4-10)21-22-15(20-13)25-16(26)23-24-17(25)27/h1-8H,(H,23,26)(H,24,27)

Standard InChI Key:  OCJCPUIJNZNAMK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.2967   -1.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7678   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -0.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629   -1.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0600   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -1.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -1.0771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2061    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    2.5446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2061    1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -0.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5561   -2.5446    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  7 26  2  0
  1 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287185

   ---

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: 400.44

Molecular Weight (Monoisotopic): 400.0376

AlogP: 4.39

#Rotatable Bonds: 3

Polar Surface Area: 75.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.88

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.20

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