N2-(4-(3,4-dichlorophenyl)thiazol-2-yl)-N4-phenyl-1,3,5-triazine-2,4,6-triamine

ID: ALA4580132

PubChem CID: 155565626

Max Phase: Preclinical

Molecular Formula: C18H13Cl2N7S

Molecular Weight: 430.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc(Nc2ccccc2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1

Standard InChI:  InChI=1S/C18H13Cl2N7S/c19-12-7-6-10(8-13(12)20)14-9-28-18(23-14)27-17-25-15(21)24-16(26-17)22-11-4-2-1-3-5-11/h1-9H,(H4,21,22,23,24,25,26,27)

Standard InChI Key:  XNQXWJQLQHSZFB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   20.0033   -7.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0021   -8.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7102   -9.1858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4198   -8.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4170   -7.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7084   -7.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   -9.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1282   -9.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1295  -10.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   -6.7312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4124   -6.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1603   -6.6488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.7053   -6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2946   -5.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4958   -5.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6243   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4380   -4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7681   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2856   -3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4692   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1428   -3.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4211  -10.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4220  -11.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1309  -11.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8403  -11.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8359  -10.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9845   -2.5254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.6147   -2.3444    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:

   

   ALA4580132

   ---

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: 430.32

Molecular Weight (Monoisotopic): 429.0330

AlogP: 5.37

#Rotatable Bonds: 5

Polar Surface Area: 101.64

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.15

CX Basic pKa: 5.41

CX LogP: 6.12

CX LogD: 5.33

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.82

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