6-(5-fluoro-2-(methylamino)phenyl)-3-(methylthio)-3,4-dihydro-1,2,4-triazin-5(2H)-one

ID: ALA5279829

Max Phase: Preclinical

Molecular Formula: C11H13FN4OS

Molecular Weight: 268.32

Names and Identifiers

Canonical SMILES:  CNc1ccc(F)cc1C1=NNC(SC)NC1=O

Standard InChI:  InChI=1S/C11H13FN4OS/c1-13-8-4-3-6(12)5-7(8)9-10(17)14-11(18-2)16-15-9/h3-5,11,13,16H,1-2H3,(H,14,17)

Standard InChI Key:  JJPKMVJCIKOIHB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.0002    1.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -1.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.8535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -1.8542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263   -0.6165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407   -0.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.6206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4263    1.0322    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA5279829

   ---

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: 268.32

Molecular Weight (Monoisotopic): 268.0794

AlogP: 0.94

#Rotatable Bonds: 3

Polar Surface Area: 65.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.02

CX Basic pKa: 2.66

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.76

Np Likeness Score: -0.66

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