4-fluoro-N-(4-fluoro-2-(3-(methylthio)-5-oxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl)benzamide

ID: ALA5281814

Max Phase: Preclinical

Molecular Formula: C17H14F2N4O2S

Molecular Weight: 376.39

Names and Identifiers

Canonical SMILES:  CSC1NN=C(c2cc(F)ccc2NC(=O)c2ccc(F)cc2)C(=O)N1

Standard InChI:  InChI=1S/C17H14F2N4O2S/c1-26-17-21-16(25)14(22-23-17)12-8-11(19)6-7-13(12)20-15(24)9-2-4-10(18)5-3-9/h2-8,17,23H,1H3,(H,20,24)(H,21,25)

Standard InChI Key:  IPVKCCHTKRNULB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.0007    1.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -2.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -2.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -2.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402   -2.6782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -2.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -1.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -1.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8557   -1.4447    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412   -0.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557    2.6818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13  5  2  0
 14  4  1  0
 15 14  2  0
 15 16  1  0
 17 15  1  0
 18 17  2  0
  3 18  1  0
  1 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
  1 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5281814

   ---

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: 376.39

Molecular Weight (Monoisotopic): 376.0806

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 82.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.66

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.08

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