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

ID: ALA4474936

PubChem CID: 155537530

Max Phase: Preclinical

Molecular Formula: C20H18ClN3O4S2

Molecular Weight: 463.97

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H18ClN3O4S2/c1-3-28-17(25)12-29-20-22-18(13-4-8-15(21)9-5-13)19(23-24-20)14-6-10-16(11-7-14)30(2,26)27/h4-11H,3,12H2,1-2H3

Standard InChI Key:  HPPHJKXAMLTMLI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   27.6731  -17.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3830  -17.0785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6777  -16.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2128  -18.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2117  -19.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9197  -19.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6294  -19.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6265  -18.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9179  -18.3040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.5071  -18.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5082  -17.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8012  -17.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0927  -17.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955  -18.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8030  -18.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5055  -19.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7979  -19.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0903  -19.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0892  -20.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8016  -21.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5062  -20.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3377  -19.9394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.3390  -20.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0474  -21.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0486  -21.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7544  -20.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.4628  -21.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1698  -20.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3830  -16.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3817  -21.1642    0.0000 Cl  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
 19 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474936

   ---

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: 463.97

Molecular Weight (Monoisotopic): 463.0427

AlogP: 3.92

#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: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.67

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