6-(2-amino-5-fluorophenyl)-3-mercapto-3,4-dihydro-1,2,4-triazin-5(2H)-one

ID: ALA5285775

Max Phase: Preclinical

Molecular Formula: C9H9FN4OS

Molecular Weight: 240.26

Names and Identifiers

Canonical SMILES:  Nc1ccc(F)cc1C1=NNC(S)NC1=O

Standard InChI:  InChI=1S/C9H9FN4OS/c10-4-1-2-6(11)5(3-4)7-8(15)12-9(16)14-13-7/h1-3,9,14,16H,11H2,(H,12,15)

Standard InChI Key:  PQDZJWQFZPNLLN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.3569    1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -1.4411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -1.4418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0674   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.2082    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11  4  2  0
 12  3  1  0
 13 12  2  0
 13 14  1  0
 15 13  1  0
 16 15  2  0
  2 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285775

   ---

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: 240.26

Molecular Weight (Monoisotopic): 240.0481

AlogP: 0.04

#Rotatable Bonds: 1

Polar Surface Area: 79.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.60

CX Basic pKa: 1.91

CX LogP: 1.57

CX LogD: 1.55

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.41

Np Likeness Score: -0.73

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