ethyl 2-(6-(4-(methylsulfonyl)phenyl)-5-phenyl-1,2,4-triazin-3-ylthio)acetate

ID: ALA4555690

PubChem CID: 155556771

Max Phase: Preclinical

Molecular Formula: C20H19N3O4S2

Molecular Weight: 429.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CSc1nnc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)n1

Standard InChI:  InChI=1S/C20H19N3O4S2/c1-3-27-17(24)13-28-20-21-18(14-7-5-4-6-8-14)19(22-23-20)15-9-11-16(12-10-15)29(2,25)26/h4-12H,3,13H2,1-2H3

Standard InChI Key:  JIUKVLYZDFTQIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.5819  -17.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918  -17.1280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866  -16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217  -18.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205  -19.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286  -19.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5382  -19.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354  -18.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268  -18.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160  -18.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171  -17.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101  -17.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015  -17.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044  -18.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119  -18.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144  -19.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067  -19.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992  -19.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981  -20.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105  -21.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151  -20.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466  -19.9889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479  -20.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562  -21.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575  -22.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6633  -20.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3716  -21.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0787  -20.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919  -16.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  4 10  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  5 16  1  0
  7 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 13  2  1  0
  2 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555690

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.52

Molecular Weight (Monoisotopic): 429.0817

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 99.11

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.40

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -1.56

References

1. Marín-Ocampo L, Veloza LA, Abonia R, Sepúlveda-Arias JC..  (2019)  Anti-inflammatory activity of triazine derivatives: A systematic review.,  162  [PMID:30469039] [10.1016/j.ejmech.2018.11.027]

Source

Source(1):

• Scientific Literature