N-(5,6-bis(4-fluorophenyl)-1,2,4-triazin-3-yl)hydrazinecarbothioamide

ID: ALA5285888

Max Phase: Preclinical

Molecular Formula: C16H12F2N6S

Molecular Weight: 358.38

Names and Identifiers

Canonical SMILES:  NNC(=S)Nc1nnc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C16H12F2N6S/c17-11-5-1-9(2-6-11)13-14(10-3-7-12(18)8-4-10)23-24-15(20-13)21-16(25)22-19/h1-8H,19H2,(H2,20,21,22,24,25)

Standard InChI Key:  BQADLZDZTVUESG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0006    0.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    0.4137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418   -0.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -0.8240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -0.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    0.4137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8564   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -2.0634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    0.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8554    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700    2.0636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  3 12  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 17 16  2  0
 12 17  1  0
 15 18  1  0
  2 19  1  0
 20 19  2  0
 21 20  1  0
 22 21  2  0
 23 22  1  0
 24 23  2  0
 19 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285888

   ---

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: 358.38

Molecular Weight (Monoisotopic): 358.0812

AlogP: 2.64

#Rotatable Bonds: 3

Polar Surface Area: 88.75

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.46

CX Basic pKa: 3.66

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -1.57

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