N2-(4-(3,4-dichlorophenyl)thiazol-2-yl)-6-(phenylthio)-1,3,5-triazine-2,4-diamine

ID: ALA4465831

PubChem CID: 155531284

Max Phase: Preclinical

Molecular Formula: C18H12Cl2N6S2

Molecular Weight: 447.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(Sc2ccccc2)n1

Standard InChI:  InChI=1S/C18H12Cl2N6S2/c19-12-7-6-10(8-13(12)20)14-9-27-17(22-14)25-16-23-15(21)24-18(26-16)28-11-4-2-1-3-5-11/h1-9H,(H3,21,22,23,24,25,26)

Standard InChI Key:  FPDNLCNJNNCPOH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   27.4529   -7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4518   -8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1598   -8.8143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8695   -8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8666   -7.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1580   -7.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7437   -8.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5778   -8.8124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.5791   -9.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1556   -6.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8621   -5.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6100   -6.2773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   30.1550   -5.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7442   -4.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9454   -5.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0740   -4.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8876   -4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2177   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7352   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9189   -2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5925   -3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8707  -10.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8717  -10.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5805  -11.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2900  -10.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2855  -10.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4342   -2.1539    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.0643   -1.9729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  4  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  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
 14 16  1  0
  9 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  9  1  0
 20 27  1  0
 19 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4465831

   ---

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: 447.38

Molecular Weight (Monoisotopic): 445.9942

AlogP: 5.78

#Rotatable Bonds: 5

Polar Surface Area: 89.61

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.73

CX Basic pKa: 4.65

CX LogP: 7.03

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -2.04

References

1. Liu H, Long S, Rakesh KP, Zha GF..  (2020)  Structure-activity relationships (SAR) of triazine derivatives: Promising antimicrobial agents.,  185  [PMID:31675510] [10.1016/j.ejmech.2019.111804]

Source

Source(1):

• Scientific Literature